(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H29N5O5 — CID 118734287

IUPAC(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIInChI=1S/C28H29N5O5/c29-21(11-7-16-5-9-19(34)10-6-16)27(36)32-24-12-8-17(13-22(24)30)26(35)33-25(28(37)38)14-18-15-31-23-4-2-1-3-20(18)23/h1-6,8-10,12-13,15,21,25,31,34H,7,11,14,29-30H2,(H,32,36)(H,33,35)(H,37,38)/t21-,25-/m0/s1
InChIKeyQFIZLFVZFOTXHE-OFVILXPXSA-N
MW515.57 g/mol
LogP2.78
Rot. Bonds10

About (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 118734287) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID118734287
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIInChI=1S/C28H29N5O5/c29-21(11-7-16-5-9-19(34)10-6-16)27(36)32-24-12-8-17(13-22(24)30)26(35)33-25(28(37)38)14-18-15-31-23-4-2-1-3-20(18)23/h1-6,8-10,12-13,15,21,25,31,34H,7,11,14,29-30H2,(H,32,36)(H,33,35)(H,37,38)/t21-,25-/m0/s1
InChIKeyQFIZLFVZFOTXHE-OFVILXPXSA-N
XLogP2.78
TPSA183.56 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 52.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 118734287) is (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QFIZLFVZFOTXHE-OFVILXPXSA-N. The full InChI is InChI=1S/C28H29N5O5/c29-21(11-7-16-5-9-19(34)10-6-16)27(36)32-24-12-8-17(13-22(24)30)26(35)33-25(28(37)38)14-18-15-31-23-4-2-1-3-20(18)23/h1-6,8-10,12-13,15,21,25,31,34H,7,11,14,29-30H2,(H,32,36)(H,33,35)(H,37,38)/t21-,25-/m0/s1.
What are the key properties of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 515.57 g/mol, XLogP of 2.78, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 118734287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).