(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid

C13H14N2O4 — CID 110835775

IUPAC(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc2c(O)cccc2n1C)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-7(13(18)19)14-12(17)10-6-8-9(15(10)2)4-3-5-11(8)16/h3-7,16H,1-2H3,(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyDQSDPHCJIGDGEE-ZETCQYMHSA-N
MW262.27 g/mol
LogP1.09
Rot. Bonds3

About (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid

(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid (PubChem CID 110835775) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid
PubChem CID110835775
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc2c(O)cccc2n1C)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-7(13(18)19)14-12(17)10-6-8-9(15(10)2)4-3-5-11(8)16/h3-7,16H,1-2H3,(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyDQSDPHCJIGDGEE-ZETCQYMHSA-N
XLogP1.09
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid
CID 110835848
(2S)-2-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 54681675
3-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propyl-trimethylazanium
CID 18626942
(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 28741274
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 7070161
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
(2R)-2-[(3-hydroxybenzoyl)amino]propanoic acid
CID 20848017
(2R)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 78972778
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4839806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid (CID 110835775) is (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1cc2c(O)cccc2n1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid?
The InChIKey is DQSDPHCJIGDGEE-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(13(18)19)14-12(17)10-6-8-9(15(10)2)4-3-5-11(8)16/h3-7,16H,1-2H3,(H,14,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid?
(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110835775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).