(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid

C16H23NO4S — CID 87312954

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)[C@@H](CS)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17(13(11-22)14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13,22H,9-11H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyKOFUMODBMZLNRM-ZDUSSCGKSA-N
MW325.43 g/mol
LogP2.85
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87312954) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
PubChem CID87312954
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)[C@@H](CS)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17(13(11-22)14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13,22H,9-11H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyKOFUMODBMZLNRM-ZDUSSCGKSA-N
XLogP2.85
TPSA66.84 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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
CID 87312522
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
CID 87596753
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid (CID 87312954) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid is CC(C)(C)OC(=O)N(CCc1ccccc1)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is KOFUMODBMZLNRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17(13(11-22)14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13,22H,9-11H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87312954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).