4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid

C26H29N3O5S — CID 10005990

IUPAC4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1csc(C(=O)O)n1
InChIInChI=1S/C26H29N3O5S/c1-17(2)13-20(22-16-35-24(28-22)25(31)32)27-23(30)21(14-18-9-5-3-6-10-18)29-26(33)34-15-19-11-7-4-8-12-19/h3-12,16-17,20-21H,13-15H2,1-2H3,(H,27,30)(H,29,33)(H,31,32)/t20-,21-/m0/s1
InChIKeyAYXOUROZTKQOKY-SFTDATJTSA-N
MW495.60 g/mol
LogP4.58
Rot. Bonds11

About 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid

4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 10005990) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid
PubChem CID10005990
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1csc(C(=O)O)n1
InChIInChI=1S/C26H29N3O5S/c1-17(2)13-20(22-16-35-24(28-22)25(31)32)27-23(30)21(14-18-9-5-3-6-10-18)29-26(33)34-15-19-11-7-4-8-12-19/h3-12,16-17,20-21H,13-15H2,1-2H3,(H,27,30)(H,29,33)(H,31,32)/t20-,21-/m0/s1
InChIKeyAYXOUROZTKQOKY-SFTDATJTSA-N
XLogP4.58
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic 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

ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
CID 10008765
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
CID 67335724
CID 67335724
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid (CID 10005990) is 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1csc(C(=O)O)n1.
What is the InChIKey of 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is AYXOUROZTKQOKY-SFTDATJTSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17(2)13-20(22-16-35-24(28-22)25(31)32)27-23(30)21(14-18-9-5-3-6-10-18)29-26(33)34-15-19-11-7-4-8-12-19/h3-12,16-17,20-21H,13-15H2,1-2H3,(H,27,30)(H,29,33)(H,31,32)/t20-,21-/m0/s1.
What are the key properties of 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid?
4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 495.60 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 10005990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).