(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid

C16H16ClN3O5 — CID 118599554

IUPAC(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H16ClN3O5/c1-20-8-12(18-11(16(23)24)7-13(21)25-2)14(19-20)15(22)9-3-5-10(17)6-4-9/h3-6,8,11,18H,7H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyKMWKFECDXFSDKQ-NSHDSACASA-N
MW365.77 g/mol
LogP1.73
Rot. Bonds7

About (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 118599554) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID118599554
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Name(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H16ClN3O5/c1-20-8-12(18-11(16(23)24)7-13(21)25-2)14(19-20)15(22)9-3-5-10(17)6-4-9/h3-6,8,11,18H,7H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyKMWKFECDXFSDKQ-NSHDSACASA-N
XLogP1.73
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate
CID 118644791
(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate
CID 131745302
(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 118599497
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307159
(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
CID 22574539
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878
(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107829412
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816650
(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone
CID 143373797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid (CID 118599554) is (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is KMWKFECDXFSDKQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-20-8-12(18-11(16(23)24)7-13(21)25-2)14(19-20)15(22)9-3-5-10(17)6-4-9/h3-6,8,11,18H,7H2,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 365.77 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 118599554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).