(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid

C29H30N4O6 — CID 173311174

IUPAC(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
SMILESN[C@H](Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(OC(=O)[C@H](N)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C29H30N4O6/c30-23(27(34)35)13-17-5-9-20(10-6-17)38-28(36)24(31)14-18-7-11-21(12-8-18)39-29(37)25(32)15-19-16-33-26-4-2-1-3-22(19)26/h1-12,16,23-25,33H,13-15,30-32H2,(H,34,35)/t23-,24+,25-/m1/s1
InChIKeyKEEHDRJXQZMVNK-DSNGMDLFSA-N
MW530.58 g/mol
LogP2.07
Rot. Bonds11

About (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid

(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid (PubChem CID 173311174) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
PubChem CID173311174
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
SMILESN[C@H](Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(OC(=O)[C@H](N)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C29H30N4O6/c30-23(27(34)35)13-17-5-9-20(10-6-17)38-28(36)24(31)14-18-7-11-21(12-8-18)39-29(37)25(32)15-19-16-33-26-4-2-1-3-22(19)26/h1-12,16,23-25,33H,13-15,30-32H2,(H,34,35)/t23-,24+,25-/m1/s1
InChIKeyKEEHDRJXQZMVNK-DSNGMDLFSA-N
XLogP2.07
TPSA183.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174890903
(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)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid?
The IUPAC name of (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) is (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid is N[C@H](Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(OC(=O)[C@H](N)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid?
The InChIKey is KEEHDRJXQZMVNK-DSNGMDLFSA-N. The full InChI is InChI=1S/C29H30N4O6/c30-23(27(34)35)13-17-5-9-20(10-6-17)38-28(36)24(31)14-18-7-11-21(12-8-18)39-29(37)25(32)15-19-16-33-26-4-2-1-3-22(19)26/h1-12,16,23-25,33H,13-15,30-32H2,(H,34,35)/t23-,24+,25-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid?
(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid has a molecular weight of 530.58 g/mol, XLogP of 2.07, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 173311174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).