(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

C13H13Cl2NO5 — CID 63307074

IUPAC(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H13Cl2NO5/c1-21-12(18)6-10(13(19)20)16-11(17)5-7-2-3-8(14)9(15)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyMGWODIPOZHPVRH-JTQLQIEISA-N
MW334.16 g/mol
LogP1.67
Rot. Bonds6

About (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307074) has the molecular formula C13H13Cl2NO5 and a molecular weight of 334.16 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307074
Molecular FormulaC13H13Cl2NO5
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H13Cl2NO5/c1-21-12(18)6-10(13(19)20)16-11(17)5-7-2-3-8(14)9(15)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyMGWODIPOZHPVRH-JTQLQIEISA-N
XLogP1.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanediamide
CID 47140929
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
N-(1-chloro-3-methoxypropan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 106182352
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63307074) is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is MGWODIPOZHPVRH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13Cl2NO5/c1-21-12(18)6-10(13(19)20)16-11(17)5-7-2-3-8(14)9(15)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 334.16 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).