(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H22N2O4S — CID 104910595

IUPAC(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CCCO)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-3-13(6-4-7-14)11(17)12-9(10(15)16)5-8-18-2/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m1/s1
InChIKeyWZKDFCODWJRIIA-SECBINFHSA-N
MW278.37 g/mol
LogP0.61
Rot. Bonds9

About (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910595) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104910595
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CCCO)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-3-13(6-4-7-14)11(17)12-9(10(15)16)5-8-18-2/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m1/s1
InChIKeyWZKDFCODWJRIIA-SECBINFHSA-N
XLogP0.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[butyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107565990
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]propanoic acid
CID 104861849
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 104910508
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104910595) is (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(CCCO)C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WZKDFCODWJRIIA-SECBINFHSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-3-13(6-4-7-14)11(17)12-9(10(15)16)5-8-18-2/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).