[(1S)-1-carboxy-3-methylbutyl]azanium

C6H14NO2+ — CID 5460900

IUPAC[(1S)-1-carboxy-3-methylbutyl]azanium
SMILESCC(C)C[C@H]([NH3+])C(=O)O
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1
InChIKeyROHFNLRQFUQHCH-YFKPBYRVSA-O
MW132.18 g/mol
LogP-0.27
Rot. Bonds3

About [(1S)-1-carboxy-3-methylbutyl]azanium

[(1S)-1-carboxy-3-methylbutyl]azanium (PubChem CID 5460900) has the molecular formula C6H14NO2+ and a molecular weight of 132.18 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-methylbutyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-methylbutyl]azanium
PubChem CID5460900
Molecular FormulaC6H14NO2+
Molecular Weight132.18 g/mol
Exact Mass132.10
IUPAC Name[(1S)-1-carboxy-3-methylbutyl]azanium
SMILESCC(C)C[C@H]([NH3+])C(=O)O
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1
InChIKeyROHFNLRQFUQHCH-YFKPBYRVSA-O
XLogP-0.27
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

L-Leucine
CID 6106
L-Isoleucine
CID 6306
L-Valine
CID 6287
Alloisoleucine, DL-
CID 99288
D-Leucine
CID 439524
2-Amino-3-methylpentanoic acid
CID 791
DL-valine
CID 1182
Leucine zwitterion
CID 7045798
D-Valine
CID 71563
L-Norvaline
CID 65098
(2S,3S)-2-ammonio-3-methylpentanoate
CID 7043901
Alloisoleucine, D-
CID 94206

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-methylbutyl]azanium?
The IUPAC name of [(1S)-1-carboxy-3-methylbutyl]azanium (CID 5460900) is [(1S)-1-carboxy-3-methylbutyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-3-methylbutyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-3-methylbutyl]azanium is CC(C)C[C@H]([NH3+])C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-methylbutyl]azanium?
The InChIKey is ROHFNLRQFUQHCH-YFKPBYRVSA-O. The full InChI is InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-methylbutyl]azanium?
[(1S)-1-carboxy-3-methylbutyl]azanium has a molecular weight of 132.18 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-methylbutyl]azanium is sourced from PubChem (CID 5460900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).