(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid

C10H20N2O3S — CID 63960155

IUPAC(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
SMILESCSCCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)7(8(13)14)12-9(15)11-5-6-16-4/h7H,5-6H2,1-4H3,(H,13,14)(H2,11,12,15)/t7-/m1/s1
InChIKeyPWSWYOXZPUOYHT-SSDOTTSWSA-N
MW248.35 g/mol
LogP1.15
Rot. Bonds5

About (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid (PubChem CID 63960155) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
PubChem CID63960155
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
SMILESCSCCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)7(8(13)14)12-9(15)11-5-6-16-4/h7H,5-6H2,1-4H3,(H,13,14)(H2,11,12,15)/t7-/m1/s1
InChIKeyPWSWYOXZPUOYHT-SSDOTTSWSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.15
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

(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 83112727
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
(2R)-3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340640
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
(2R)-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927895

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid (CID 63960155) is (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid is CSCCNC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
The InChIKey is PWSWYOXZPUOYHT-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,3)7(8(13)14)12-9(15)11-5-6-16-4/h7H,5-6H2,1-4H3,(H,13,14)(H2,11,12,15)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid has a molecular weight of 248.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63960155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).