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

C28H26N4O4 — CID 70683724

IUPAC(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H26N4O4/c29-22-10-9-17(14-26(22)36-12-11-18-15-30-23-7-3-1-5-20(18)23)27(33)32-25(28(34)35)13-19-16-31-24-8-4-2-6-21(19)24/h1-10,14-16,25,30-31H,11-13,29H2,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKeyMHKZUOOBZRQJEY-VWLOTQADSA-N
MW482.54 g/mol
LogP4.28
Rot. Bonds9

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

(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70683724) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70683724
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H26N4O4/c29-22-10-9-17(14-26(22)36-12-11-18-15-30-23-7-3-1-5-20(18)23)27(33)32-25(28(34)35)13-19-16-31-24-8-4-2-6-21(19)24/h1-10,14-16,25,30-31H,11-13,29H2,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKeyMHKZUOOBZRQJEY-VWLOTQADSA-N
XLogP4.28
TPSA133.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70683724) is (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MHKZUOOBZRQJEY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N4O4/c29-22-10-9-17(14-26(22)36-12-11-18-15-30-23-7-3-1-5-20(18)23)27(33)32-25(28(34)35)13-19-16-31-24-8-4-2-6-21(19)24/h1-10,14-16,25,30-31H,11-13,29H2,(H,32,33)(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70683724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).