(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate

C15H17N2O3- — CID 7095205

IUPAC(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)[O-]
InChIInChI=1S/C15H18N2O3/c1-9(2)7-13(15(19)20)17-14(18)11-3-4-12-10(8-11)5-6-16-12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m0/s1
InChIKeyVBUISTBPJWQPFY-ZDUSSCGKSA-M
MW273.31 g/mol
LogP1.06
Rot. Bonds5

About (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate

(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate (PubChem CID 7095205) has the molecular formula C15H17N2O3- and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
PubChem CID7095205
Molecular FormulaC15H17N2O3-
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)[O-]
InChIInChI=1S/C15H18N2O3/c1-9(2)7-13(15(19)20)17-14(18)11-3-4-12-10(8-11)5-6-16-12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m0/s1
InChIKeyVBUISTBPJWQPFY-ZDUSSCGKSA-M
XLogP1.06
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895
N-(3-methylbutan-2-yl)-1H-indole-5-carboxamide
CID 63718611
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006
(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381849
(2R,3S)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381852
N-pent-4-en-2-yl-1H-indole-5-carboxamide
CID 113237404
N-octan-2-yl-1H-indole-5-carboxamide
CID 63716567
(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate
CID 7698415
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
N-hexan-3-yl-1H-indole-5-carboxamide
CID 63718470
(2S)-5-amino-2-(1H-indole-5-carbonylamino)-5-oxopentanoic acid
CID 63748597
(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate?
The IUPAC name of (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate (CID 7095205) is (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate.
What is the SMILES notation for (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate?
The canonical SMILES for (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)[O-].
What is the InChIKey of (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate?
The InChIKey is VBUISTBPJWQPFY-ZDUSSCGKSA-M. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)7-13(15(19)20)17-14(18)11-3-4-12-10(8-11)5-6-16-12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate?
(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate has a molecular weight of 273.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate is sourced from PubChem (CID 7095205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).