(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid

C11H22N2O4 — CID 107826796

IUPAC(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)N[C@@H](CCO)C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-4-8(7(2)3)12-11(17)13-9(5-6-14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1
InChIKeyZZXAYDRDEZWWRO-GKAPJAKFSA-N
MW246.31 g/mol
LogP0.56
Rot. Bonds7

About (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid

(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid (PubChem CID 107826796) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
PubChem CID107826796
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)N[C@@H](CCO)C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-4-8(7(2)3)12-11(17)13-9(5-6-14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1
InChIKeyZZXAYDRDEZWWRO-GKAPJAKFSA-N
XLogP0.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-methylpentan-3-ylcarbamoylamino)pentanoic acid
CID 107566471
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
(2R)-4-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 107828128
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 81085452
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114176530
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 61227753
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
(2R)-4-hydroxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 107827176

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid (CID 107826796) is (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid is CCC(NC(=O)N[C@@H](CCO)C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is ZZXAYDRDEZWWRO-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-8(7(2)3)12-11(17)13-9(5-6-14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid?
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107826796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).