(2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide

C17H19N3O3S — CID 138480844

IUPAC(2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide
SMILESCC(C=O)NC(=O)[C@H](Cc1cncs1)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H19N3O3S/c1-12(10-21)19-17(23)15(8-14-9-18-11-24-14)20-16(22)7-13-5-3-2-4-6-13/h2-6,9-12,15H,7-8H2,1H3,(H,19,23)(H,20,22)/t12?,15-/m0/s1
InChIKeyPQUSGPJUZGJGBO-CVRLYYSRSA-N
MW345.42 g/mol
LogP1.12
Rot. Bonds8

About (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide

(2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide (PubChem CID 138480844) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide
PubChem CID138480844
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide
SMILESCC(C=O)NC(=O)[C@H](Cc1cncs1)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H19N3O3S/c1-12(10-21)19-17(23)15(8-14-9-18-11-24-14)20-16(22)7-13-5-3-2-4-6-13/h2-6,9-12,15H,7-8H2,1H3,(H,19,23)(H,20,22)/t12?,15-/m0/s1
InChIKeyPQUSGPJUZGJGBO-CVRLYYSRSA-N
XLogP1.12
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 118066536
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 138480958
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 53350169
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138480856
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
N-(3,3-diphenylpropyl)-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 42696967

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide?
The IUPAC name of (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide (CID 138480844) is (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide?
The canonical SMILES for (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide is CC(C=O)NC(=O)[C@H](Cc1cncs1)NC(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide?
The InChIKey is PQUSGPJUZGJGBO-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12(10-21)19-17(23)15(8-14-9-18-11-24-14)20-16(22)7-13-5-3-2-4-6-13/h2-6,9-12,15H,7-8H2,1H3,(H,19,23)(H,20,22)/t12?,15-/m0/s1.
What are the key properties of (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide?
(2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide has a molecular weight of 345.42 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-oxopropan-2-yl)-2-[(2-phenylacetyl)amino]-3-(1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 138480844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).