(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid

C12H15BrN2O3 — CID 107566056

IUPAC(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-5-10(11(16)17)15-12(18)14-9-7-4-3-6-8(9)13/h3-4,6-7,10H,2,5H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyOWAROOAOPHCGMQ-JTQLQIEISA-N
MW315.17 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid (PubChem CID 107566056) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
PubChem CID107566056
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-5-10(11(16)17)15-12(18)14-9-7-4-3-6-8(9)13/h3-4,6-7,10H,2,5H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyOWAROOAOPHCGMQ-JTQLQIEISA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2R)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]pentanoic acid
CID 107566509
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
CID 114254327
N-(2-bromophenyl)-2-propylpentanamide
CID 115532233
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
1-(2-bromophenyl)-3-(4-phenylbutan-2-yl)urea
CID 17217829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid (CID 107566056) is (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1ccccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid?
The InChIKey is OWAROOAOPHCGMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-5-10(11(16)17)15-12(18)14-9-7-4-3-6-8(9)13/h3-4,6-7,10H,2,5H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).