[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate

C21H23N3O5S — CID 40984822

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-4-9-28-16-7-5-15(6-8-16)20(27)23-11-19(26)29-12-18(25)17(10-22)21-24-14(2)13-30-21/h5-8,13,17H,3-4,9,11-12H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyHMKZOORVUDGLOQ-KRWDZBQOSA-N
MW429.50 g/mol
LogP2.78
Rot. Bonds11

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 40984822) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID40984822
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-4-9-28-16-7-5-15(6-8-16)20(27)23-11-19(26)29-12-18(25)17(10-22)21-24-14(2)13-30-21/h5-8,13,17H,3-4,9,11-12H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyHMKZOORVUDGLOQ-KRWDZBQOSA-N
XLogP2.78
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8942919
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 41112874
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885614
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552445
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7905904
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 27928920

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate (CID 40984822) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is HMKZOORVUDGLOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-4-9-28-16-7-5-15(6-8-16)20(27)23-11-19(26)29-12-18(25)17(10-22)21-24-14(2)13-30-21/h5-8,13,17H,3-4,9,11-12H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 429.50 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 40984822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).