(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid

C14H17BrN2O4 — CID 79009373

IUPAC(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-8(2)12(14(20)21)17-11(18)7-16-13(19)9-3-5-10(15)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m1/s1
InChIKeyPFLAHDQJXKHJON-GFCCVEGCSA-N
MW357.20 g/mol
LogP1.40
Rot. Bonds6

About (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 79009373) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID79009373
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-8(2)12(14(20)21)17-11(18)7-16-13(19)9-3-5-10(15)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m1/s1
InChIKeyPFLAHDQJXKHJON-GFCCVEGCSA-N
XLogP1.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
CID 126520524
(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 73353110
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563658
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55350026
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
4-bromo-N-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104868922
3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66174010
2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 62627271

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid (CID 79009373) is (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PFLAHDQJXKHJON-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-8(2)12(14(20)21)17-11(18)7-16-13(19)9-3-5-10(15)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 357.20 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79009373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).