(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid

C16H20N2O4S — CID 119194033

IUPAC(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1nc(-c2cccs2)oc1C)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-4-9(2)14(16(20)21)18-13(19)8-11-10(3)22-15(17-11)12-6-5-7-23-12/h5-7,9,14H,4,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,14-/m0/s1
InChIKeyBZHFPHZFSZGZKX-XPTSAGLGSA-N
MW336.41 g/mol
LogP2.87
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid (PubChem CID 119194033) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid
PubChem CID119194033
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1nc(-c2cccs2)oc1C)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-4-9(2)14(16(20)21)18-13(19)8-11-10(3)22-15(17-11)12-6-5-7-23-12/h5-7,9,14H,4,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,14-/m0/s1
InChIKeyBZHFPHZFSZGZKX-XPTSAGLGSA-N
XLogP2.87
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

N-(2-methyl-1-phenylpropyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24627992
3-methyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468711
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 55637699
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(2-phenoxyethyl)acetamide
CID 32934772
N-[(2R)-2-(ethylamino)propyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide;dihydrochloride
CID 120652186
N-[1-(2,4-difluorophenyl)ethyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24666325
4-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120546766
N-(2-aminoethyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 119384938
N-(2-amino-1-cyclopropylethyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide;dihydrochloride
CID 119616911
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 31765063
N-[3-(aminomethyl)pentan-3-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide;dihydrochloride
CID 119571454
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 46590390

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid (CID 119194033) is (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1nc(-c2cccs2)oc1C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid?
The InChIKey is BZHFPHZFSZGZKX-XPTSAGLGSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-9(2)14(16(20)21)18-13(19)8-11-10(3)22-15(17-11)12-6-5-7-23-12/h5-7,9,14H,4,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119194033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).