(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23NO4S — CID 7010551

IUPAC(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyCUNVVZWSABRKAL-ZDUSSCGKSA-N
MW325.43 g/mol
LogP3.21
Rot. Bonds6

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

(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 7010551) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID7010551
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyCUNVVZWSABRKAL-ZDUSSCGKSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzylmercapturic acid
CID 107816
N-((1,1-Dimethylethoxy)carbonyl)-S-(triphenylmethyl)-L-cysteine
CID 11167161
((R)-2-Benzylsulfanyl-1-formyl-ethyl)-carbamic acid tert-butyl ester
CID 11380890
(2R)-3-(1-(4-isopropylphenyl)butylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 21967881
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(trifluoromethyl)benzylthio)propanoic acid
CID 44581555
(R)-3-(4-ethylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581584
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-propylbenzylthio)propanoic acid
CID 44581585
(R)-3-(4-isopropylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581586
(R)-3-(4-tert-butylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581587
(R)-3-(4-cyclohexylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581589
(2R)-3-(1-(4-isopropylphenyl)ethylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581662

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 7010551) is (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CUNVVZWSABRKAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 7010551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).