(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid

C12H15BrN2O5 — CID 107839110

IUPAC(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-20-10-3-2-7(13)6-8(10)15-12(19)14-5-4-9(16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyFOJZZUIKBSTLFG-VIFPVBQESA-N
MW347.17 g/mol
LogP1.41
Rot. Bonds6

About (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107839110) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107839110
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-20-10-3-2-7(13)6-8(10)15-12(19)14-5-4-9(16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyFOJZZUIKBSTLFG-VIFPVBQESA-N
XLogP1.41
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
3-amino-N-(5-bromo-2-methoxyphenyl)-2-hydroxypropanamide
CID 115180249
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 110930838
N-[(5-bromo-2-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 54967415
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)propanamide;hydrochloride
CID 119292528

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107839110) is (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid is COc1ccc(Br)cc1NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is FOJZZUIKBSTLFG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-20-10-3-2-7(13)6-8(10)15-12(19)14-5-4-9(16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 347.17 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).