2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid

C14H15BrN2O4 — CID 62696891

IUPAC2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
SMILESO=C(CNC(=O)c1cccc(Br)c1)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H15BrN2O4/c15-10-3-1-2-9(6-10)13(19)16-7-11(18)17-12(14(20)21)8-4-5-8/h1-3,6,8,12H,4-5,7H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOCQMXOLPOVEEQB-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.16
Rot. Bonds6

About 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid

2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid (PubChem CID 62696891) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
PubChem CID62696891
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
SMILESO=C(CNC(=O)c1cccc(Br)c1)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H15BrN2O4/c15-10-3-1-2-9(6-10)13(19)16-7-11(18)17-12(14(20)21)8-4-5-8/h1-3,6,8,12H,4-5,7H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOCQMXOLPOVEEQB-UHFFFAOYSA-N
XLogP1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]acetic acid
CID 120521115
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 62697537
3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981787
N-[2-[(2-amino-1-cyclohexylethyl)amino]-2-oxoethyl]-3-bromobenzamide;hydrochloride
CID 119589813
3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
CID 46521709
3-bromo-N-(2-chloro-2-cyclopropylethyl)benzamide
CID 114305198
2-(3-benzamidopropanoylamino)-2-cyclopropylacetic acid
CID 62695902
2-cyclopropyl-2-[(3,5-dibromobenzoyl)amino]acetic acid
CID 107971371
2-cyclopropyl-2-[(3-iodobenzoyl)amino]acetic acid
CID 62696091
3-bromo-N-[2-(2-ethylbutylamino)-2-oxoethyl]benzamide
CID 115613542
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid (CID 62696891) is 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid is O=C(CNC(=O)c1cccc(Br)c1)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid?
The InChIKey is OCQMXOLPOVEEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c15-10-3-1-2-9(6-10)13(19)16-7-11(18)17-12(14(20)21)8-4-5-8/h1-3,6,8,12H,4-5,7H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid?
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid has a molecular weight of 355.19 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 62696891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).