benzyl (2S)-2-aminopent-4-enoate;hydrochloride

C12H16ClNO2 — CID 67440277

IUPACbenzyl (2S)-2-aminopent-4-enoate;hydrochloride
SMILESC=CC[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-2-6-11(13)12(14)15-9-10-7-4-3-5-8-10;/h2-5,7-8,11H,1,6,9,13H2;1H/t11-;/m0./s1
InChIKeyDBUXMGJZGQTCBE-MERQFXBCSA-N
MW241.72 g/mol
LogP2.06
Rot. Bonds5

About benzyl (2S)-2-aminopent-4-enoate;hydrochloride

benzyl (2S)-2-aminopent-4-enoate;hydrochloride (PubChem CID 67440277) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is benzyl (2S)-2-aminopent-4-enoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-aminopent-4-enoate;hydrochloride
PubChem CID67440277
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namebenzyl (2S)-2-aminopent-4-enoate;hydrochloride
SMILESC=CC[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-2-6-11(13)12(14)15-9-10-7-4-3-5-8-10;/h2-5,7-8,11H,1,6,9,13H2;1H/t11-;/m0./s1
InChIKeyDBUXMGJZGQTCBE-MERQFXBCSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl 2-amino-3-aminooxypropanoate;hydrochloride
CID 134125396
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-aminopent-4-enoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-aminopent-4-enoate;hydrochloride (CID 67440277) is benzyl (2S)-2-aminopent-4-enoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-aminopent-4-enoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-aminopent-4-enoate;hydrochloride is C=CC[C@H](N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-aminopent-4-enoate;hydrochloride?
The InChIKey is DBUXMGJZGQTCBE-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-2-6-11(13)12(14)15-9-10-7-4-3-5-8-10;/h2-5,7-8,11H,1,6,9,13H2;1H/t11-;/m0./s1.
What are the key properties of benzyl (2S)-2-aminopent-4-enoate;hydrochloride?
benzyl (2S)-2-aminopent-4-enoate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-aminopent-4-enoate;hydrochloride is sourced from PubChem (CID 67440277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).