(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid

C10H9BrClNO4 — CID 107998015

IUPAC(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H9BrClNO4/c11-6-3-5(1-2-7(6)12)9(15)13-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyTWDWKQMSBALZLV-MRVPVSSYSA-N
MW322.54 g/mol
LogP1.28
Rot. Bonds4

About (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid

(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 107998015) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID107998015
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Name(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H9BrClNO4/c11-6-3-5(1-2-7(6)12)9(15)13-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyTWDWKQMSBALZLV-MRVPVSSYSA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 115353635
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 23793307
2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
3-bromo-4-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 103841687
(2R)-2-[(3-bromo-5-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107938205
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid (CID 107998015) is (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid is O=C(N[C@H](CO)C(=O)O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is TWDWKQMSBALZLV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c11-6-3-5(1-2-7(6)12)9(15)13-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 322.54 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107998015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).