(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid

C11H10ClIN2O4 — CID 114004761

IUPAC(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1ccc(I)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H10ClIN2O4/c12-6-3-5(1-2-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeySNSLPTCNJHINPY-MRVPVSSYSA-N
MW396.57 g/mol
LogP1.00
Rot. Bonds5

About (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 114004761) has the molecular formula C11H10ClIN2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
PubChem CID114004761
Molecular FormulaC11H10ClIN2O4
Molecular Weight396.57 g/mol
Exact Mass395.94
IUPAC Name(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1ccc(I)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H10ClIN2O4/c12-6-3-5(1-2-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeySNSLPTCNJHINPY-MRVPVSSYSA-N
XLogP1.00
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 51.00
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

(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 163908839
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2R)-4-amino-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821455
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 43357181

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid (CID 114004761) is (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)c1ccc(I)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is SNSLPTCNJHINPY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10ClIN2O4/c12-6-3-5(1-2-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 396.57 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114004761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).