(2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine

C10H22N2O4 — CID 161263486

IUPAC(2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine
SMILESCC(C)CN.CC(C)[C@H](N)C(=O)O.O=C=O
InChIInChI=1S/C5H11NO2.C4H11N.CO2/c1-3(2)4(6)5(7)8;1-4(2)3-5;2-1-3/h3-4H,6H2,1-2H3,(H,7,8);4H,3,5H2,1-2H3;/t4-;;/m0../s1
InChIKeyVCWFUCAMXFCXND-FHNDMYTFSA-N
MW234.30 g/mol
LogP0.07
Rot. Bonds3

About (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine

(2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine (PubChem CID 161263486) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine
PubChem CID161263486
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine
SMILESCC(C)CN.CC(C)[C@H](N)C(=O)O.O=C=O
InChIInChI=1S/C5H11NO2.C4H11N.CO2/c1-3(2)4(6)5(7)8;1-4(2)3-5;2-1-3/h3-4H,6H2,1-2H3,(H,7,8);4H,3,5H2,1-2H3;/t4-;;/m0../s1
InChIKeyVCWFUCAMXFCXND-FHNDMYTFSA-N
XLogP0.07
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine (CID 161263486) is (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine is CC(C)CN.CC(C)[C@H](N)C(=O)O.O=C=O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine?
The InChIKey is VCWFUCAMXFCXND-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2.C4H11N.CO2/c1-3(2)4(6)5(7)8;1-4(2)3-5;2-1-3/h3-4H,6H2,1-2H3,(H,7,8);4H,3,5H2,1-2H3;/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine?
(2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine has a molecular weight of 234.30 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;carbon dioxide;2-methylpropan-1-amine is sourced from PubChem (CID 161263486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).