(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

C18H20ClN3O4S — CID 146852082

IUPAC(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESNC(=O)NCCC[C@@H](CC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C18H20ClN3O4S/c19-15-6-2-1-5-14(15)16-22-12(10-27-16)9-13(23)8-11(17(24)25)4-3-7-21-18(20)26/h1-2,5-6,10-11H,3-4,7-9H2,(H,24,25)(H3,20,21,26)/t11-/m0/s1
InChIKeySIWCVITYJZLJMR-NSHDSACASA-N
MW409.90 g/mol
LogP3.11
Rot. Bonds10

About (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (PubChem CID 146852082) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
PubChem CID146852082
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESNC(=O)NCCC[C@@H](CC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C18H20ClN3O4S/c19-15-6-2-1-5-14(15)16-22-12(10-27-16)9-13(23)8-11(17(24)25)4-3-7-21-18(20)26/h1-2,5-6,10-11H,3-4,7-9H2,(H,24,25)(H3,20,21,26)/t11-/m0/s1
InChIKeySIWCVITYJZLJMR-NSHDSACASA-N
XLogP3.11
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
CID 161099484
N-(3-aminopropyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 119406639
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid
CID 149283128
N-(2-amino-2-methylpropyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119627873
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9457086
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017112
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 162220818
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methoxyacetamide
CID 51279381
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 30859184
N-(3-amino-2-methylpropyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 119996517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The IUPAC name of (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (CID 146852082) is (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The canonical SMILES for (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is NC(=O)NCCC[C@@H](CC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The InChIKey is SIWCVITYJZLJMR-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c19-15-6-2-1-5-14(15)16-22-12(10-27-16)9-13(23)8-11(17(24)25)4-3-7-21-18(20)26/h1-2,5-6,10-11H,3-4,7-9H2,(H,24,25)(H3,20,21,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid has a molecular weight of 409.90 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is sourced from PubChem (CID 146852082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).