(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H22N2O4S — CID 104869341

IUPAC(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)CCC(C)O)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-8(14)4-6-13(2)11(17)12-9(10(15)16)5-7-18-3/h8-9,14H,4-7H2,1-3H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyDNHXZIVCPOBEKU-GKAPJAKFSA-N
MW278.37 g/mol
LogP0.61
Rot. Bonds8

About (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104869341) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104869341
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)CCC(C)O)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-8(14)4-6-13(2)11(17)12-9(10(15)16)5-7-18-3/h8-9,14H,4-7H2,1-3H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyDNHXZIVCPOBEKU-GKAPJAKFSA-N
XLogP0.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
(2R)-4-methyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]pentanoic acid
CID 103955202
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009407
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910027
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104869341) is (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N(C)CCC(C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DNHXZIVCPOBEKU-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-8(14)4-6-13(2)11(17)12-9(10(15)16)5-7-18-3/h8-9,14H,4-7H2,1-3H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104869341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).