(2S)-2-(methylamino)pent-4-enoic acid;hydrochloride

C6H12ClNO2 — CID 87400290

IUPAC(2S)-2-(methylamino)pent-4-enoic acid;hydrochloride
SMILESC=CC[C@H](NC)C(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-3-4-5(7-2)6(8)9;/h3,5,7H,1,4H2,2H3,(H,8,9);1H/t5-;/m0./s1
InChIKeyPZATZMZYMLBNQO-JEDNCBNOSA-N
MW165.62 g/mol
LogP0.66
Rot. Bonds4

About (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride

(2S)-2-(methylamino)pent-4-enoic acid;hydrochloride (PubChem CID 87400290) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)pent-4-enoic acid;hydrochloride
PubChem CID87400290
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name(2S)-2-(methylamino)pent-4-enoic acid;hydrochloride
SMILESC=CC[C@H](NC)C(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-3-4-5(7-2)6(8)9;/h3,5,7H,1,4H2,2H3,(H,8,9);1H/t5-;/m0./s1
InChIKeyPZATZMZYMLBNQO-JEDNCBNOSA-N
XLogP0.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride (CID 87400290) is (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride is C=CC[C@H](NC)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride?
The InChIKey is PZATZMZYMLBNQO-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-3-4-5(7-2)6(8)9;/h3,5,7H,1,4H2,2H3,(H,8,9);1H/t5-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride?
(2S)-2-(methylamino)pent-4-enoic acid;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 87400290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).