(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid

C13H17BrN2O3 — CID 107565893

IUPAC(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-4-11(12(17)18)16-13(19)15-10-6-5-8(2)7-9(10)14/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyNQZQAIOVPNJUPE-NSHDSACASA-N
MW329.19 g/mol
LogP3.13
Rot. Bonds5

About (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107565893) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID107565893
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-4-11(12(17)18)16-13(19)15-10-6-5-8(2)7-9(10)14/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyNQZQAIOVPNJUPE-NSHDSACASA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid (CID 107565893) is (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is NQZQAIOVPNJUPE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-4-11(12(17)18)16-13(19)15-10-6-5-8(2)7-9(10)14/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107565893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).