(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid

C9H16N2O3S — CID 40640546

IUPAC(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h3,7H,1,4-6H2,2H3,(H,12,13)(H2,10,11,14)/t7-/m1/s1
InChIKeyAKCFHTHGDUJWFT-SSDOTTSWSA-N
MW232.30 g/mol
LogP0.68
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid (PubChem CID 40640546) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
PubChem CID40640546
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h3,7H,1,4-6H2,2H3,(H,12,13)(H2,10,11,14)/t7-/m1/s1
InChIKeyAKCFHTHGDUJWFT-SSDOTTSWSA-N
XLogP0.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-2-(ethenylamino)-4-methylsulfanylbutanoic acid
CID 130301190
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid (CID 40640546) is (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid is C=CCNC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
The InChIKey is AKCFHTHGDUJWFT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h3,7H,1,4-6H2,2H3,(H,12,13)(H2,10,11,14)/t7-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid has a molecular weight of 232.30 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid is sourced from PubChem (CID 40640546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).