(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid

C15H18N2O3 — CID 7096551

IUPAC(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyGEKSEHFBMPYXLS-ZANVPECISA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds5

About (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid

(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid (PubChem CID 7096551) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
PubChem CID7096551
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyGEKSEHFBMPYXLS-ZANVPECISA-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

(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381849
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 103850155
(2R,3S)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381852
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
CID 95357359
N-(3-methylbutan-2-yl)-1H-indole-5-carboxamide
CID 63718611
N-hexan-3-yl-1H-indole-5-carboxamide
CID 63718470
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
N-octan-2-yl-1H-indole-5-carboxamide
CID 63716567
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
N-butan-2-yl-1H-indole-6-carboxamide
CID 47190406
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid (CID 7096551) is (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid?
The InChIKey is GEKSEHFBMPYXLS-ZANVPECISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid?
(2S,3S)-2-(1H-indole-5-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,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 7096551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).