(2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid

C9H17NO3 — CID 54409008

IUPAC(2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid
SMILESCC(C)CC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(11)10(4)7(3)9(12)13/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyVSUAVBQWEGIRLM-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.96
Rot. Bonds4

About (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid

(2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid (PubChem CID 54409008) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid
PubChem CID54409008
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid
SMILESCC(C)CC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(11)10(4)7(3)9(12)13/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyVSUAVBQWEGIRLM-ZETCQYMHSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid (CID 54409008) is (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid is CC(C)CC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid?
The InChIKey is VSUAVBQWEGIRLM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)5-8(11)10(4)7(3)9(12)13/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid?
(2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(3-methylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 54409008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).