(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid

C11H22N2O4S — CID 114007752

IUPAC(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
SMILESCCSCCC(C)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-3-18-7-5-8(2)13-11(17)12-6-4-9(14)10(15)16/h8-9,14H,3-7H2,1-2H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1
InChIKeyFZNPCQYSWBARBZ-GKAPJAKFSA-N
MW278.37 g/mol
LogP0.65
Rot. Bonds9

About (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid

(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid (PubChem CID 114007752) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
PubChem CID114007752
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
SMILESCCSCCC(C)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-3-18-7-5-8(2)13-11(17)12-6-4-9(14)10(15)16/h8-9,14H,3-7H2,1-2H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1
InChIKeyFZNPCQYSWBARBZ-GKAPJAKFSA-N
XLogP0.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474717
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838972
1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619080
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid (CID 114007752) is (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid is CCSCCC(C)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid?
The InChIKey is FZNPCQYSWBARBZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-3-18-7-5-8(2)13-11(17)12-6-4-9(14)10(15)16/h8-9,14H,3-7H2,1-2H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid?
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.65, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 114007752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).