(2S)-2-benzamido-3-bromopropanoic acid

C10H10BrNO3 — CID 134897553

IUPAC(2S)-2-benzamido-3-bromopropanoic acid
SMILESO=C(N[C@H](CBr)C(=O)O)c1ccccc1
InChIInChI=1S/C10H10BrNO3/c11-6-8(10(14)15)12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyYLIFZNSHYCDQSG-MRVPVSSYSA-N
MW272.10 g/mol
LogP1.26
Rot. Bonds4

About (2S)-2-benzamido-3-bromopropanoic acid

(2S)-2-benzamido-3-bromopropanoic acid (PubChem CID 134897553) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is (2S)-2-benzamido-3-bromopropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-bromopropanoic acid
PubChem CID134897553
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name(2S)-2-benzamido-3-bromopropanoic acid
SMILESO=C(N[C@H](CBr)C(=O)O)c1ccccc1
InChIInChI=1S/C10H10BrNO3/c11-6-8(10(14)15)12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyYLIFZNSHYCDQSG-MRVPVSSYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-4-oxobutanoic acid
CID 19361902
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
(2R)-2-benzamido-3-(N-phenylanilino)propanoic acid
CID 66987066
2-benzamido-4-methyl-5-oxohexanoic acid
CID 139610506
(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
CID 174297379
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443
2,2-dibenzamidoacetic acid
CID 12521150
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-bromopropanoic acid?
The IUPAC name of (2S)-2-benzamido-3-bromopropanoic acid (CID 134897553) is (2S)-2-benzamido-3-bromopropanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-bromopropanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-bromopropanoic acid is O=C(N[C@H](CBr)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-bromopropanoic acid?
The InChIKey is YLIFZNSHYCDQSG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-6-8(10(14)15)12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1.
What are the key properties of (2S)-2-benzamido-3-bromopropanoic acid?
(2S)-2-benzamido-3-bromopropanoic acid has a molecular weight of 272.10 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-bromopropanoic acid is sourced from PubChem (CID 134897553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).