(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid

C11H22N2O4 — CID 107826115

IUPAC(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
SMILESCCCCCN(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-4-5-7-13(2)11(17)12-9(6-8-14)10(15)16/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyZZILMMNUTKENBQ-VIFPVBQESA-N
MW246.31 g/mol
LogP0.65
Rot. Bonds8

About (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid (PubChem CID 107826115) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
PubChem CID107826115
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
SMILESCCCCCN(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-4-5-7-13(2)11(17)12-9(6-8-14)10(15)16/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyZZILMMNUTKENBQ-VIFPVBQESA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.65
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

(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2R)-4-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 107828444
(2S)-5-amino-2-[[methyl(pentyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61197974
5-methoxy-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 81085427
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566302
(2R)-4-amino-2-[[methyl(pentyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826113
4-amino-2-[[methyl(pentyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61198911
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107201639
(2R)-2-[[butyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005321
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid (CID 107826115) is (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid is CCCCCN(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid?
The InChIKey is ZZILMMNUTKENBQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-4-5-7-13(2)11(17)12-9(6-8-14)10(15)16/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107826115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).