(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid

C9H17NO4 — CID 107834276

IUPAC(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
SMILESCCC(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-6(2)8(12)10-5-4-7(11)9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1
InChIKeyXXSCMMJTKHFWEI-MLWJPKLSSA-N
MW203.24 g/mol
LogP-0.02
Rot. Bonds6

About (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid

(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid (PubChem CID 107834276) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
PubChem CID107834276
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
SMILESCCC(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-6(2)8(12)10-5-4-7(11)9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1
InChIKeyXXSCMMJTKHFWEI-MLWJPKLSSA-N
XLogP-0.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(ethylamino)-2-methylpropanoyl]amino]-2-hydroxybutanoic acid
CID 107836168
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
(2S)-4-[(2-amino-3-methylpentanoyl)amino]-2-hydroxybutanoic acid
CID 107836409
2-hydroxy-4-(3-methylpentanoylamino)butanoic acid
CID 107832068
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107836107
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
(2S)-4-[[2-(butan-2-ylamino)acetyl]amino]-2-hydroxybutanoic acid
CID 107836312
N-(3-bromobutyl)-2-methylbutanamide
CID 114312674
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid (CID 107834276) is (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid is CCC(C)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid?
The InChIKey is XXSCMMJTKHFWEI-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-6(2)8(12)10-5-4-7(11)9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid?
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid is sourced from PubChem (CID 107834276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).