(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid

C12H12ClIN2O4 — CID 163908839

IUPAC(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H12ClIN2O4/c13-7-5-6(1-2-8(7)14)12(20)16-9(11(15)19)3-4-10(17)18/h1-2,5,9H,3-4H2,(H2,15,19)(H,16,20)(H,17,18)/t9-/m1/s1
InChIKeyQQHWYVFKZOYFBY-SECBINFHSA-N
MW410.60 g/mol
LogP1.39
Rot. Bonds6

About (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid

(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 163908839) has the molecular formula C12H12ClIN2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
PubChem CID163908839
Molecular FormulaC12H12ClIN2O4
Molecular Weight410.60 g/mol
Exact Mass409.95
IUPAC Name(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H12ClIN2O4/c13-7-5-6(1-2-8(7)14)12(20)16-9(11(15)19)3-4-10(17)18/h1-2,5,9H,3-4H2,(H2,15,19)(H,16,20)(H,17,18)/t9-/m1/s1
InChIKeyQQHWYVFKZOYFBY-SECBINFHSA-N
XLogP1.39
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 89468299
(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
CID 142694079
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
CID 106354755
(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 67332881
5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
CID 3800405
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid (CID 163908839) is (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid is NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is QQHWYVFKZOYFBY-SECBINFHSA-N. The full InChI is InChI=1S/C12H12ClIN2O4/c13-7-5-6(1-2-8(7)14)12(20)16-9(11(15)19)3-4-10(17)18/h1-2,5,9H,3-4H2,(H2,15,19)(H,16,20)(H,17,18)/t9-/m1/s1.
What are the key properties of (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid?
(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 410.60 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 163908839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).