(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid

C17H22N2O3 — CID 119194097

IUPAC(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)c1cc2c(C)c(C)ccc2[nH]1)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-5-9(2)15(17(21)22)19-16(20)14-8-12-11(4)10(3)6-7-13(12)18-14/h6-9,15,18H,5H2,1-4H3,(H,19,20)(H,21,22)/t9-,15?/m0/s1
InChIKeyPBUSQJOXSNXWIC-HJULIUOESA-N
MW302.37 g/mol
LogP3.01
Rot. Bonds5

About (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119194097) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119194097
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)c1cc2c(C)c(C)ccc2[nH]1)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-5-9(2)15(17(21)22)19-16(20)14-8-12-11(4)10(3)6-7-13(12)18-14/h6-9,15,18H,5H2,1-4H3,(H,19,20)(H,21,22)/t9-,15?/m0/s1
InChIKeyPBUSQJOXSNXWIC-HJULIUOESA-N
XLogP3.01
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194117
2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 43171214
(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194043
N-[3,3-bis(hydroxymethyl)cyclobutyl]-4,5-dimethyl-1H-indole-2-carboxamide
CID 126842139
4,5-dimethyl-N-[phenyl(pyridin-2-yl)methyl]-1H-indole-2-carboxamide
CID 86963672
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 103850155

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid (CID 119194097) is (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)c1cc2c(C)c(C)ccc2[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is PBUSQJOXSNXWIC-HJULIUOESA-N. The full InChI is InChI=1S/C17H22N2O3/c1-5-9(2)15(17(21)22)19-16(20)14-8-12-11(4)10(3)6-7-13(12)18-14/h6-9,15,18H,5H2,1-4H3,(H,19,20)(H,21,22)/t9-,15?/m0/s1.
What are the key properties of (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).