(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid

C14H20N2O4S — CID 104902504

IUPAC(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
SMILESCS(=O)CCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-21(20)9-5-8-15-14(19)16-12(13(17)18)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-,21?/m1/s1
InChIKeyOFSFGNJRDDMALP-FXADVQPWSA-N
MW312.39 g/mol
LogP0.75
Rot. Bonds8

About (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid

(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 104902504) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID104902504
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
SMILESCS(=O)CCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-21(20)9-5-8-15-14(19)16-12(13(17)18)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-,21?/m1/s1
InChIKeyOFSFGNJRDDMALP-FXADVQPWSA-N
XLogP0.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic 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

(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902528
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid (CID 104902504) is (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid is CS(=O)CCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is OFSFGNJRDDMALP-FXADVQPWSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(20)9-5-8-15-14(19)16-12(13(17)18)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-,21?/m1/s1.
What are the key properties of (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid?
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 104902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).