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

C15H17BrN2O3 — CID 119194043

IUPAC(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-3-8(2)12(15(20)21)18-14(19)13-11(16)9-6-4-5-7-10(9)17-13/h4-8,12,17H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,12-/m0/s1
InChIKeyAKQLYZBAIRGOMQ-UFBFGSQYSA-N
MW353.22 g/mol
LogP3.16
Rot. Bonds5

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

(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119194043) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119194043
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-3-8(2)12(15(20)21)18-14(19)13-11(16)9-6-4-5-7-10(9)17-13/h4-8,12,17H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,12-/m0/s1
InChIKeyAKQLYZBAIRGOMQ-UFBFGSQYSA-N
XLogP3.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid
CID 100635841
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
CID 95933777
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327
2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide
CID 47323201
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
N-[1-(1-benzofuran-2-yl)ethyl]-3-bromo-1H-indole-2-carboxamide
CID 55728962
N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-9H-carbazole-3-carboxamide
CID 67461997
(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194097
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
N-(4-acetamidophenyl)-3-bromo-1H-indole-2-carboxamide
CID 47037294
N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
CID 55818483

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid (CID 119194043) is (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is AKQLYZBAIRGOMQ-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-8(2)12(15(20)21)18-14(19)13-11(16)9-6-4-5-7-10(9)17-13/h4-8,12,17H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 353.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).