(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid

C15H18N2O3 — CID 61174653

IUPAC(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-8-16-12-7-5-4-6-10(11)12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
InChIKeyXWABIDBWDJKBCZ-NCWAPJAISA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid

(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid (PubChem CID 61174653) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
PubChem CID61174653
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-8-16-12-7-5-4-6-10(11)12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
InChIKeyXWABIDBWDJKBCZ-NCWAPJAISA-N
XLogP2.40
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179
N-(4-methylpentan-2-yl)-1H-indole-3-carboxamide
CID 43582090
N-(1-methoxypropan-2-yl)-1H-indole-3-carboxamide
CID 18712226
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283
(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194043
N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 62694409
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylpentanoic acid
CID 61174306
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18239674
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
CID 24702715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid (CID 61174653) is (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid?
The InChIKey is XWABIDBWDJKBCZ-NCWAPJAISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-8-16-12-7-5-4-6-10(11)12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61174653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).