(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide

C20H21N3O6S — CID 56590691

IUPAC(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C20H21N3O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(12-29-20(23)26)19(25)22-16(18(21)24)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H2,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyPUSDCYHOKNAPOZ-IRXDYDNUSA-N
MW431.47 g/mol
LogP0.72
Rot. Bonds7

About (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 56590691) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID56590691
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C20H21N3O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(12-29-20(23)26)19(25)22-16(18(21)24)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H2,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyPUSDCYHOKNAPOZ-IRXDYDNUSA-N
XLogP0.72
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 57328025
(4S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 162410531
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714233
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714212
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide (CID 56590691) is (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2C(=O)OC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1.
What is the InChIKey of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is PUSDCYHOKNAPOZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(12-29-20(23)26)19(25)22-16(18(21)24)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H2,21,24)(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 56590691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).