(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid

C11H13NO3S — CID 149453247

IUPAC(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
SMILESCOC(=O)N[C@H](Cc1ccccc1)C(=O)S
InChIInChI=1S/C11H13NO3S/c1-15-11(14)12-9(10(13)16)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,14)(H,13,16)/t9-/m1/s1
InChIKeyYYAWHSYZZNCHOK-SECBINFHSA-N
MW239.30 g/mol
LogP1.41
Rot. Bonds4

About (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid

(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid (PubChem CID 149453247) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
PubChem CID149453247
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
SMILESCOC(=O)N[C@H](Cc1ccccc1)C(=O)S
InChIInChI=1S/C11H13NO3S/c1-15-11(14)12-9(10(13)16)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,14)(H,13,16)/t9-/m1/s1
InChIKeyYYAWHSYZZNCHOK-SECBINFHSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10682227
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
methyl N-[(2R)-1-(2,3-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 94183054

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid?
The IUPAC name of (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid (CID 149453247) is (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid.
What is the SMILES notation for (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid?
The canonical SMILES for (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid is COC(=O)N[C@H](Cc1ccccc1)C(=O)S.
What is the InChIKey of (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid?
The InChIKey is YYAWHSYZZNCHOK-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-11(14)12-9(10(13)16)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,14)(H,13,16)/t9-/m1/s1.
What are the key properties of (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid?
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid has a molecular weight of 239.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid is sourced from PubChem (CID 149453247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).