(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid

C9H18N2O4 — CID 107835936

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

About (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107835936) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid
PubChem CID107835936
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)C(N)CC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-5(2)6(10)3-8(13)11-4-7(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyCAAWHXCSHTXBCJ-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

3-[(4-amino-3-methylbutanoyl)amino]-2-hydroxypropanoic acid
CID 81080321
2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
CID 66166062
(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
CID 107835905
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
CID 107835890
3-amino-N-[2-(2-hydroxyethyl)pentyl]-4-methylpentanamide
CID 106116641
2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
CID 169059714
3-amino-N-(2-hydroxy-2-methylpentyl)-4-methylpentanamide
CID 106292069
(2S)-3-[[2-(ethylamino)acetyl]amino]-2-hydroxypropanoic acid
CID 107835951
3-amino-N-(5-hydroxypentyl)-4-methylpentanamide
CID 107317604
(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid
CID 107835948
3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylpentanamide
CID 106247798

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid (CID 107835936) is (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid is CC(C)C(N)CC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is CAAWHXCSHTXBCJ-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(2)6(10)3-8(13)11-4-7(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 (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic 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 (2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).