(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H13BrClNO5 — CID 107998150

IUPAC(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C13H13BrClNO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyYIMWJTVMJQIGFJ-SNVBAGLBSA-N
MW378.61 g/mol
LogP2.24
Rot. Bonds6

About (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107998150) has the molecular formula C13H13BrClNO5 and a molecular weight of 378.61 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107998150
Molecular FormulaC13H13BrClNO5
Molecular Weight378.61 g/mol
Exact Mass376.97
IUPAC Name(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C13H13BrClNO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyYIMWJTVMJQIGFJ-SNVBAGLBSA-N
XLogP2.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107998150) is (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is YIMWJTVMJQIGFJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13BrClNO5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 378.61 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107998150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).