(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid

C12H12BrFN2O4 — CID 107949065

IUPAC(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1cccc(Br)c1F)C(=O)O
InChIInChI=1S/C12H12BrFN2O4/c13-7-3-1-2-6(10(7)14)11(18)16-8(12(19)20)4-5-9(15)17/h1-3,8H,4-5H2,(H2,15,17)(H,16,18)(H,19,20)/t8-/m0/s1
InChIKeyOMBDRMSHXSHCQM-QMMMGPOBSA-N
MW347.14 g/mol
LogP1.04
Rot. Bonds6

About (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 107949065) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
PubChem CID107949065
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1cccc(Br)c1F)C(=O)O
InChIInChI=1S/C12H12BrFN2O4/c13-7-3-1-2-6(10(7)14)11(18)16-8(12(19)20)4-5-9(15)17/h1-3,8H,4-5H2,(H2,15,17)(H,16,18)(H,19,20)/t8-/m0/s1
InChIKeyOMBDRMSHXSHCQM-QMMMGPOBSA-N
XLogP1.04
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107949455
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid
CID 167788429
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949498
3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid (CID 107949065) is (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)c1cccc(Br)c1F)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is OMBDRMSHXSHCQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c13-7-3-1-2-6(10(7)14)11(18)16-8(12(19)20)4-5-9(15)17/h1-3,8H,4-5H2,(H2,15,17)(H,16,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 347.14 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).