(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C20H23NO4S — CID 2102828

IUPAC(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESCC(C)(C)C(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)17(22)13-25-19(24)15(12-14-8-5-4-6-9-14)21-18(23)16-10-7-11-26-16/h4-11,15H,12-13H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyANIZZWYRRHMKFK-OAHLLOKOSA-N
MW373.47 g/mol
LogP3.25
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2102828) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2102828
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESCC(C)(C)C(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)17(22)13-25-19(24)15(12-14-8-5-4-6-9-14)21-18(23)16-10-7-11-26-16/h4-11,15H,12-13H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyANIZZWYRRHMKFK-OAHLLOKOSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119629092
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662447
[2-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-oxoethyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 98409881
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824
N-[1-(1-hydroxybutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 110878206
N-[(2S)-1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 32933462
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4584496
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
N-[1-[2-(ethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 119507944
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 120615307

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 2102828) is (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is CC(C)(C)C(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is ANIZZWYRRHMKFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)17(22)13-25-19(24)15(12-14-8-5-4-6-9-14)21-18(23)16-10-7-11-26-16/h4-11,15H,12-13H2,1-3H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 373.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2102828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).