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

C14H17BrN2O4 — CID 107563658

IUPAC(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-2-3-11(14(20)21)17-12(18)8-16-13(19)9-4-6-10(15)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1
InChIKeyDZHNPJNHVCJMNR-LLVKDONJSA-N
MW357.20 g/mol
LogP1.55
Rot. Bonds7

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

(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid (PubChem CID 107563658) 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]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
PubChem CID107563658
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-2-3-11(14(20)21)17-12(18)8-16-13(19)9-4-6-10(15)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1
InChIKeyDZHNPJNHVCJMNR-LLVKDONJSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120534617
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2S)-2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 107564357
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
4-bromo-N-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104868922
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
CID 61161200
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid (CID 107563658) is (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid is CCC[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]pentanoic acid?
The InChIKey is DZHNPJNHVCJMNR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-3-11(14(20)21)17-12(18)8-16-13(19)9-4-6-10(15)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid?
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 357.20 g/mol, XLogP of 1.55, 7 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]pentanoic acid is sourced from PubChem (CID 107563658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).