4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid

C9H18N2O4 — CID 107836107

IUPAC4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(2)7(10)8(13)11-4-3-6(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyFHEJUZSMFTZPKK-MLWJPKLSSA-N
MW218.25 g/mol
LogP-1.08
Rot. Bonds6

About 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid

4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107836107) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
PubChem CID107836107
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(2)7(10)8(13)11-4-3-6(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyFHEJUZSMFTZPKK-MLWJPKLSSA-N
XLogP-1.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
(2S)-4-[(2-amino-3-methylpentanoyl)amino]-2-hydroxybutanoic acid
CID 107836409
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
CID 107835890
(2S)-2-amino-N-(3-hydroxypentyl)-3-methylbutanamide
CID 103796232
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
5-[(2-amino-3-methylbutanoyl)amino]-2-methylpentanoic acid
CID 115867248
4-(4-aminopentanoylamino)-2-hydroxybutanoic acid
CID 107836031
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
4-[(2-amino-3-methoxypropanoyl)amino]-2-hydroxybutanoic acid
CID 107836180
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid (CID 107836107) is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid is CC(C)[C@H](N)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is FHEJUZSMFTZPKK-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(2)7(10)8(13)11-4-3-6(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6?,7-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).