(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid

C12H15N3O4S — CID 107829849

IUPAC(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid
SMILESCc1nc(/C=C/C(=O)N[C@H](CCC(N)=O)C(=O)O)cs1
InChIInChI=1S/C12H15N3O4S/c1-7-14-8(6-20-7)2-5-11(17)15-9(12(18)19)3-4-10(13)16/h2,5-6,9H,3-4H2,1H3,(H2,13,16)(H,15,17)(H,18,19)/b5-2+/t9-/m1/s1
InChIKeyKESDWSJZVWYVMD-OSOUNJMWSA-N
MW297.34 g/mol
LogP0.30
Rot. Bonds7

About (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid

(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 107829849) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid
PubChem CID107829849
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid
SMILESCc1nc(/C=C/C(=O)N[C@H](CCC(N)=O)C(=O)O)cs1
InChIInChI=1S/C12H15N3O4S/c1-7-14-8(6-20-7)2-5-11(17)15-9(12(18)19)3-4-10(13)16/h2,5-6,9H,3-4H2,1H3,(H2,13,16)(H,15,17)(H,18,19)/b5-2+/t9-/m1/s1
InChIKeyKESDWSJZVWYVMD-OSOUNJMWSA-N
XLogP0.30
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(2R)-5-amino-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830779
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 24683998
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
(2R)-5-amino-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-5-oxopentanoic acid
CID 107830223
(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16600272
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid (CID 107829849) is (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid is Cc1nc(/C=C/C(=O)N[C@H](CCC(N)=O)C(=O)O)cs1.
What is the InChIKey of (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is KESDWSJZVWYVMD-OSOUNJMWSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7-14-8(6-20-7)2-5-11(17)15-9(12(18)19)3-4-10(13)16/h2,5-6,9H,3-4H2,1H3,(H2,13,16)(H,15,17)(H,18,19)/b5-2+/t9-/m1/s1.
What are the key properties of (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid?
(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 107829849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).