(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid

C12H24N2O4 — CID 107840286

IUPAC(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
SMILESCCC(C)CC(C)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-8(2)7-9(3)14-12(18)13-6-5-10(15)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t8?,9?,10-/m0/s1
InChIKeyUWCQMLXMGABSAB-RTBKNWGFSA-N
MW260.33 g/mol
LogP0.95
Rot. Bonds8

About (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid (PubChem CID 107840286) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
PubChem CID107840286
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
SMILESCCC(C)CC(C)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-8(2)7-9(3)14-12(18)13-6-5-10(15)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t8?,9?,10-/m0/s1
InChIKeyUWCQMLXMGABSAB-RTBKNWGFSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 107840287
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838972
2-hydroxy-4-(3-methylpentanoylamino)butanoic acid
CID 107832068
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 80540549
4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
CID 107839083
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid (CID 107840286) is (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid is CCC(C)CC(C)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is UWCQMLXMGABSAB-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-8(2)7-9(3)14-12(18)13-6-5-10(15)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107840286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).