(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C22H27NO4S — CID 15747431

IUPAC(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CS[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C22H27NO4S/c1-15-10-12-16(13-11-15)14-28-19(17-8-6-5-7-9-17)18(20(24)25)23-21(26)27-22(2,3)4/h5-13,18-19H,14H2,1-4H3,(H,23,26)(H,24,25)/t18-,19-/m0/s1
InChIKeyOJVMVGVBLUQGPR-OALUTQOASA-N
MW401.53 g/mol
LogP4.95
Rot. Bonds7

About (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 15747431) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID15747431
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CS[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C22H27NO4S/c1-15-10-12-16(13-11-15)14-28-19(17-8-6-5-7-9-17)18(20(24)25)23-21(26)27-22(2,3)4/h5-13,18-19H,14H2,1-4H3,(H,23,26)(H,24,25)/t18-,19-/m0/s1
InChIKeyOJVMVGVBLUQGPR-OALUTQOASA-N
XLogP4.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68818293
(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 11003102
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 15747429
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 15747431) is (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is Cc1ccc(CS[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is OJVMVGVBLUQGPR-OALUTQOASA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15-10-12-16(13-11-15)14-28-19(17-8-6-5-7-9-17)18(20(24)25)23-21(26)27-22(2,3)4/h5-13,18-19H,14H2,1-4H3,(H,23,26)(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 401.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 15747431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).