(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid

C13H14N2O4 — CID 114006652

IUPAC(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C13H14N2O4/c16-10(13(18)19)5-7-15-12(17)9-3-1-2-8-4-6-14-11(8)9/h1-4,6,10,14,16H,5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyPLNVFTMDWODOAG-JTQLQIEISA-N
MW262.27 g/mol
LogP0.73
Rot. Bonds5

About (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid

(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid (PubChem CID 114006652) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid
PubChem CID114006652
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C13H14N2O4/c16-10(13(18)19)5-7-15-12(17)9-3-1-2-8-4-6-14-11(8)9/h1-4,6,10,14,16H,5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyPLNVFTMDWODOAG-JTQLQIEISA-N
XLogP0.73
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid
CID 114006316
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
N-[(2S)-2-hydroxypropyl]-1H-indole-7-carboxamide
CID 83030773
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
N-(2-cyclobutylethyl)-1H-indole-7-carboxamide
CID 115687252
N-[3-(methanesulfonamido)propyl]-1H-indole-7-carboxamide
CID 103706674
N-[2-(2-methylprop-2-enoxy)ethyl]-1H-indole-7-carboxamide
CID 71917211
N-(3-cyclopentylpropyl)-1H-indole-7-carboxamide
CID 103706667
3-[(1H-indole-7-carbonylamino)methyl]pentanoic acid
CID 81066304
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
CID 111477059
N-[3-(cyclopropylamino)-3-oxopropyl]-1H-indole-7-carboxamide
CID 79396451
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid (CID 114006652) is (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)c1cccc2cc[nH]c12.
What is the InChIKey of (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid?
The InChIKey is PLNVFTMDWODOAG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O4/c16-10(13(18)19)5-7-15-12(17)9-3-1-2-8-4-6-14-11(8)9/h1-4,6,10,14,16H,5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid?
(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid is sourced from PubChem (CID 114006652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).