(2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid

C64H90N10O20 — CID 173193325

IUPAC(2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESCC(C)C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)CC[C@@H](N)C(=O)O)cc1.N[C@@H](CC1CCCCC1)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1)C(=O)O
InChIInChI=1S/C23H26N4O6.C20H29N3O7.C9H17NO2.C9H11NO2.C3H7NO3/c24-17(22(30)32-12-19(26)21(28)29)9-13-5-7-15(8-6-13)33-23(31)18(25)10-14-11-27-20-4-2-1-3-16(14)20;1-11(2)9-15(22)19(27)29-13-5-3-12(4-6-13)10-16(23)20(28)30-17(24)8-7-14(21)18(25)26;2*10-8(9(11)12)6-7-4-2-1-3-5-7;4-2(1-5)3(6)7/h1-8,11,17-19,27H,9-10,12,24-26H2,(H,28,29);3-6,11,14-16H,7-10,21-23H2,1-2H3,(H,25,26);7-8H,1-6,10H2,(H,11,12);1-5,8H,6,10H2,(H,11,12);2,5H,1,4H2,(H,6,7)/t17-,18-,19+;14-,15+,16+;2*8-;2-/m01000/s1
InChIKeyATQBWTFDAHWWPT-QDJOAJQNSA-N
MW1319.47 g/mol
LogP0.97
Rot. Bonds29

About (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid

(2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid (PubChem CID 173193325) has the molecular formula C64H90N10O20 and a molecular weight of 1319.47 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid
PubChem CID173193325
Molecular FormulaC64H90N10O20
Molecular Weight1319.47 g/mol
Exact Mass1318.63
IUPAC Name(2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESCC(C)C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)CC[C@@H](N)C(=O)O)cc1.N[C@@H](CC1CCCCC1)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1)C(=O)O
InChIInChI=1S/C23H26N4O6.C20H29N3O7.C9H17NO2.C9H11NO2.C3H7NO3/c24-17(22(30)32-12-19(26)21(28)29)9-13-5-7-15(8-6-13)33-23(31)18(25)10-14-11-27-20-4-2-1-3-16(14)20;1-11(2)9-15(22)19(27)29-13-5-3-12(4-6-13)10-16(23)20(28)30-17(24)8-7-14(21)18(25)26;2*10-8(9(11)12)6-7-4-2-1-3-5-7;4-2(1-5)3(6)7/h1-8,11,17-19,27H,9-10,12,24-26H2,(H,28,29);3-6,11,14-16H,7-10,21-23H2,1-2H3,(H,25,26);7-8H,1-6,10H2,(H,11,12);1-5,8H,6,10H2,(H,11,12);2,5H,1,4H2,(H,6,7)/t17-,18-,19+;14-,15+,16+;2*8-;2-/m01000/s1
InChIKeyATQBWTFDAHWWPT-QDJOAJQNSA-N
XLogP0.97
TPSA578.97 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.47
LogP ≤ 50.97
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
CID 173311174
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174890903
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 67241796
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 173311173
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 10485558
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 67565761
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid (CID 173193325) is (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid is CC(C)C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)CC[C@@H](N)C(=O)O)cc1.N[C@@H](CC1CCCCC1)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The InChIKey is ATQBWTFDAHWWPT-QDJOAJQNSA-N. The full InChI is InChI=1S/C23H26N4O6.C20H29N3O7.C9H17NO2.C9H11NO2.C3H7NO3/c24-17(22(30)32-12-19(26)21(28)29)9-13-5-7-15(8-6-13)33-23(31)18(25)10-14-11-27-20-4-2-1-3-16(14)20;1-11(2)9-15(22)19(27)29-13-5-3-12(4-6-13)10-16(23)20(28)30-17(24)8-7-14(21)18(25)26;2*10-8(9(11)12)6-7-4-2-1-3-5-7;4-2(1-5)3(6)7/h1-8,11,17-19,27H,9-10,12,24-26H2,(H,28,29);3-6,11,14-16H,7-10,21-23H2,1-2H3,(H,25,26);7-8H,1-6,10H2,(H,11,12);1-5,8H,6,10H2,(H,11,12);2,5H,1,4H2,(H,6,7)/t17-,18-,19+;14-,15+,16+;2*8-;2-/m01000/s1.
What are the key properties of (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
(2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid has a molecular weight of 1319.47 g/mol, XLogP of 0.97, 29 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxypropanoic acid;(2R)-2-amino-5-[(2S)-2-amino-3-[4-[(2S)-2-amino-4-methylpentanoyl]oxyphenyl]propanoyl]oxy-5-oxopentanoic acid;(2S)-2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid is sourced from PubChem (CID 173193325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).