methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate

C16H18N2O3S — CID 38987354

IUPACmethyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)C[C@H](C)c2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-11(12-6-4-3-5-7-12)8-14(19)18-16-17-13(10-22-16)9-15(20)21-2/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t11-/m0/s1
InChIKeyYLTMFYLADQXHLG-NSHDSACASA-N
MW318.40 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 38987354) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID38987354
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)C[C@H](C)c2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-11(12-6-4-3-5-7-12)8-14(19)18-16-17-13(10-22-16)9-15(20)21-2/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t11-/m0/s1
InChIKeyYLTMFYLADQXHLG-NSHDSACASA-N
XLogP2.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
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(3R)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylbutanamide
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N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylbutanamide
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2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
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methyl 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
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methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
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methyl 2-[2-[(2-methylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
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(3S)-3-phenyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
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[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-3-phenylbutanoate
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methyl 2-[2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 38987354) is methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)C[C@H](C)c2ccccc2)n1.
What is the InChIKey of methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YLTMFYLADQXHLG-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(12-6-4-3-5-7-12)8-14(19)18-16-17-13(10-22-16)9-15(20)21-2/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 318.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(3S)-3-phenylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 38987354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).