(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid

C14H20N2O3S — CID 104983626

IUPAC(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
SMILESCSCCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-20-10-9-15-14(19)16-12(13(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyWXSLKSGCRCJFBT-LBPRGKRZSA-N
MW296.39 g/mol
LogP1.73
Rot. Bonds8

About (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid

(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 104983626) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID104983626
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
SMILESCSCCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-20-10-9-15-14(19)16-12(13(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyWXSLKSGCRCJFBT-LBPRGKRZSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
CID 71459519
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid (CID 104983626) is (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid is CSCCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is WXSLKSGCRCJFBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20-10-9-15-14(19)16-12(13(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid?
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).