(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid

C54H70N6O16 — CID 91490820

IUPAC(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C22H30N2O6.C21H28N2O7.C11H12N2O3/c1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h8-9,11-12,18,23H,10H2,1-7H3,(H,24,26);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t18-;16-;9-/m000/s1
InChIKeyMKBSLADGHSLSOW-VLXNJTOZSA-N
MW1059.18 g/mol
LogP9.34
Rot. Bonds13

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid (PubChem CID 91490820) has the molecular formula C54H70N6O16 and a molecular weight of 1059.18 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
PubChem CID91490820
Molecular FormulaC54H70N6O16
Molecular Weight1059.18 g/mol
Exact Mass1058.48
IUPAC Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C22H30N2O6.C21H28N2O7.C11H12N2O3/c1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h8-9,11-12,18,23H,10H2,1-7H3,(H,24,26);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t18-;16-;9-/m000/s1
InChIKeyMKBSLADGHSLSOW-VLXNJTOZSA-N
XLogP9.34
TPSA333.01 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.18
LogP ≤ 59.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid with MolForge

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Related Compounds

Lycogarubin B
CID 11441783
3-phenylphenyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 24749587
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoic acid
CID 11578056
Boc-Tyr(Bn)-Ala-Trp-NHPh(4-OH)
CID 16736959
2-[((E)-3-Benzo[1,3]dioxol-5-yl-acryloyl)-(4-methoxy-benzyl)-amino]-3-(1H-indol-3-yl)-propionic acid
CID 10006086
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[(5-hydroxy-1H-indole-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 14991575
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
CID 14991576
2-(5-Methoxy-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-methoxy-1H-indol-3-yl)-acetylamino]-propylamino}-butylamino)-propyl]-acetamide
CID 44315670
N1,N10-bis(2-(5-methoxy-1H-indol-3-yl)ethyl)decanediamide
CID 44424026
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2-carbamoylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60170774
3-(1H-indol-3-yl)-1-[4-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]pyrrolidine-2,5-dione
CID 72197475
[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 162671316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid (CID 91490820) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid is CC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
The InChIKey is MKBSLADGHSLSOW-VLXNJTOZSA-N. The full InChI is InChI=1S/C22H30N2O6.C21H28N2O7.C11H12N2O3/c1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h8-9,11-12,18,23H,10H2,1-7H3,(H,24,26);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t18-;16-;9-/m000/s1.
What are the key properties of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 1059.18 g/mol, XLogP of 9.34, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 91490820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).