(2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid

C8H16N2O4 — CID 87398128

IUPAC(2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid
SMILESC=C(N)C(=O)O.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.C3H5NO2/c1-3(2)4(6)5(7)8;1-2(4)3(5)6/h3-4H,6H2,1-2H3,(H,7,8);1,4H2,(H,5,6)/t4-;/m0./s1
InChIKeyAEGCFDKWVGOXEK-WCCKRBBISA-N
MW204.23 g/mol
LogP-0.40
Rot. Bonds3

About (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid

(2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid (PubChem CID 87398128) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid
PubChem CID87398128
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid
SMILESC=C(N)C(=O)O.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.C3H5NO2/c1-3(2)4(6)5(7)8;1-2(4)3(5)6/h3-4H,6H2,1-2H3,(H,7,8);1,4H2,(H,5,6)/t4-;/m0./s1
InChIKeyAEGCFDKWVGOXEK-WCCKRBBISA-N
XLogP-0.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2S)-2-amino-3-methylbutanamide;(2S)-2-amino-3-methylbutanoic acid
CID 175839028
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
CID 87642721
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
(2S)-2-amino-3-methylbutanoic acid;formic acid
CID 160949818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid (CID 87398128) is (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid is C=C(N)C(=O)O.CC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid?
The InChIKey is AEGCFDKWVGOXEK-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.C3H5NO2/c1-3(2)4(6)5(7)8;1-2(4)3(5)6/h3-4H,6H2,1-2H3,(H,7,8);1,4H2,(H,5,6)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid?
(2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid has a molecular weight of 204.23 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;2-aminoprop-2-enoic acid is sourced from PubChem (CID 87398128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).