(2S)-2-methanimidoylbutanoic acid;hydrochloride

C5H10ClNO2 — CID 174755849

IUPAC(2S)-2-methanimidoylbutanoic acid;hydrochloride
SMILESCl.[H]/N=C/[C@H](CC)C(=O)O
InChIInChI=1S/C5H9NO2.ClH/c1-2-4(3-6)5(7)8;/h3-4,6H,2H2,1H3,(H,7,8);1H/b6-3+;/t4-;/m0./s1
InChIKeyOFRHOAUVGLWVGX-RYGZKUBFSA-N
MW151.59 g/mol
LogP1.17
Rot. Bonds3

About (2S)-2-methanimidoylbutanoic acid;hydrochloride

(2S)-2-methanimidoylbutanoic acid;hydrochloride (PubChem CID 174755849) has the molecular formula C5H10ClNO2 and a molecular weight of 151.59 g/mol. Its IUPAC name is (2S)-2-methanimidoylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-methanimidoylbutanoic acid;hydrochloride
PubChem CID174755849
Molecular FormulaC5H10ClNO2
Molecular Weight151.59 g/mol
Exact Mass151.04
IUPAC Name(2S)-2-methanimidoylbutanoic acid;hydrochloride
SMILESCl.[H]/N=C/[C@H](CC)C(=O)O
InChIInChI=1S/C5H9NO2.ClH/c1-2-4(3-6)5(7)8;/h3-4,6H,2H2,1H3,(H,7,8);1H/b6-3+;/t4-;/m0./s1
InChIKeyOFRHOAUVGLWVGX-RYGZKUBFSA-N
XLogP1.17
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.59
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoylhexanoic acid
CID 54460602
(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
CID 170261019
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
ethyl 2-methanimidoylbutanoate
CID 90815324
2-formylbutanoic acid
CID 13470445
1-(4-chlorophenyl)-2-methanimidoylbutan-1-one
CID 134440530
3-imino-2-methanimidoylpentanoic acid
CID 123918891
3-methanimidoyl-2-oxohexanal
CID 143350731
(E)-2-ethylpent-3-enoic acid
CID 12678748
2-(hydroxymethyl)-3-iminopropanamide
CID 123742041
(E)-2-ethylnon-3-enoic acid
CID 166071468
1-iminobutan-2-ylphosphonic acid
CID 175269610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methanimidoylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-methanimidoylbutanoic acid;hydrochloride (CID 174755849) is (2S)-2-methanimidoylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-methanimidoylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-methanimidoylbutanoic acid;hydrochloride is Cl.[H]/N=C/[C@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-methanimidoylbutanoic acid;hydrochloride?
The InChIKey is OFRHOAUVGLWVGX-RYGZKUBFSA-N. The full InChI is InChI=1S/C5H9NO2.ClH/c1-2-4(3-6)5(7)8;/h3-4,6H,2H2,1H3,(H,7,8);1H/b6-3+;/t4-;/m0./s1.
What are the key properties of (2S)-2-methanimidoylbutanoic acid;hydrochloride?
(2S)-2-methanimidoylbutanoic acid;hydrochloride has a molecular weight of 151.59 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methanimidoylbutanoic acid;hydrochloride is sourced from PubChem (CID 174755849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).