(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid

C12H15BrN2O3 — CID 71569491

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-3-10(11(16)17)15-12(18)14-9-6-4-8(13)5-7-9/h4-7,10H,2-3H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyVUOXMFYDMVFHRT-JTQLQIEISA-N
MW315.17 g/mol
LogP2.82
Rot. Bonds5

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

(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid (PubChem CID 71569491) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid
PubChem CID71569491
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-3-10(11(16)17)15-12(18)14-9-6-4-8(13)5-7-9/h4-7,10H,2-3H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyVUOXMFYDMVFHRT-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

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-bromophenyl)ureido)pentyl)ureido)pentanedioic Acid
CID 24953443
2-((Phenylcarbamoyl)amino)propanoic acid
CID 3854733
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
N-[(2-fluorophenyl)carbamoyl]-L-valine
CID 946864
N-(4-bromophenyl)-N'-(sec-butyl)urea
CID 6470273
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12004611
(S)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid methyl ester
CID 939623
(R)-2-[3-(3-Bromo-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2001649
(R)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid
CID 5424153
(2S,3R)-2-(3-(2-fluorophenyl)ureido)-3-methylpentanoic acid
CID 16405314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid (CID 71569491) is (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid?
The InChIKey is VUOXMFYDMVFHRT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-10(11(16)17)15-12(18)14-9-6-4-8(13)5-7-9/h4-7,10H,2-3H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(4-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-[(4-bromophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 71569491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).