(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid

C13H14BrNO4 — CID 89069294

IUPAC(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid
SMILESO=CCC[C@H](NC(=O)c1ccc(CBr)cc1)C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-8-9-3-5-10(6-4-9)12(17)15-11(13(18)19)2-1-7-16/h3-7,11H,1-2,8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyVIOKPEMUODGBTQ-NSHDSACASA-N
MW328.16 g/mol
LogP1.74
Rot. Bonds7

About (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid

(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 89069294) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID89069294
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid
SMILESO=CCC[C@H](NC(=O)c1ccc(CBr)cc1)C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-8-9-3-5-10(6-4-9)12(17)15-11(13(18)19)2-1-7-16/h3-7,11H,1-2,8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyVIOKPEMUODGBTQ-NSHDSACASA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
CID 88910399
4-(bromomethyl)-N-pentan-2-ylbenzamide
CID 102850779
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
2-benzamido-4-oxobutanoic acid
CID 19361902
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
4-(bromomethyl)-N-(4-methoxybutan-2-yl)benzamide
CID 102851748
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid (CID 89069294) is (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid is O=CCC[C@H](NC(=O)c1ccc(CBr)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is VIOKPEMUODGBTQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-8-9-3-5-10(6-4-9)12(17)15-11(13(18)19)2-1-7-16/h3-7,11H,1-2,8H2,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid?
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 328.16 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89069294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).