3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid

C13H17NO4S — CID 19702969

IUPAC3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,19)10(11(15)16)14-12(17)18-8-9-6-4-3-5-7-9/h3-7,10,19H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHCJFVQQLIWBSLC-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.07
Rot. Bonds5

About 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid

3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid (PubChem CID 19702969) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
PubChem CID19702969
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,19)10(11(15)16)14-12(17)18-8-9-6-4-3-5-7-9/h3-7,10,19H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHCJFVQQLIWBSLC-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
CID 86706198
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate
CID 147074990
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid (CID 19702969) is 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid is CC(C)(S)C(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid?
The InChIKey is HCJFVQQLIWBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,19)10(11(15)16)14-12(17)18-8-9-6-4-3-5-7-9/h3-7,10,19H,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid?
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid is sourced from PubChem (CID 19702969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).