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

C11H13BrN2O4 — CID 107825877

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c12-7-1-3-8(4-2-7)13-11(18)14-9(5-6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyRAQBNDOIBMSZJQ-VIFPVBQESA-N
MW317.14 g/mol
LogP1.41
Rot. Bonds5

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

(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107825877) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107825877
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c12-7-1-3-8(4-2-7)13-11(18)14-9(5-6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyRAQBNDOIBMSZJQ-VIFPVBQESA-N
XLogP1.41
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]octanedioic acid
CID 91541031
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66356513
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107825877) is (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid is O=C(Nc1ccc(Br)cc1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is RAQBNDOIBMSZJQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-7-1-3-8(4-2-7)13-11(18)14-9(5-6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107825877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).