(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid

C13H14BrNO3 — CID 57080201

IUPAC(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid
SMILESC=CC[C@@](C)(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-3-7-13(2,12(17)18)15-11(16)9-5-4-6-10(14)8-9/h3-6,8H,1,7H2,2H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKeyYLKWPBWIXQCVAT-CYBMUJFWSA-N
MW312.16 g/mol
LogP2.60
Rot. Bonds5

About (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid

(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid (PubChem CID 57080201) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid
PubChem CID57080201
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid
SMILESC=CC[C@@](C)(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-3-7-13(2,12(17)18)15-11(16)9-5-4-6-10(14)8-9/h3-6,8H,1,7H2,2H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKeyYLKWPBWIXQCVAT-CYBMUJFWSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid
CID 54368955
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
3-bromo-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884425
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347743
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 120516977
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
3-bromobenzoic acid;ethane
CID 143530590
CID 6368102
CID 6368102
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
N-benzoyl-3-bromobenzamide
CID 118577200

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid?
The IUPAC name of (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid (CID 57080201) is (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid.
What is the SMILES notation for (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid?
The canonical SMILES for (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid is C=CC[C@@](C)(NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid?
The InChIKey is YLKWPBWIXQCVAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-7-13(2,12(17)18)15-11(16)9-5-4-6-10(14)8-9/h3-6,8H,1,7H2,2H3,(H,15,16)(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid?
(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid is sourced from PubChem (CID 57080201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).