ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride

C15H23ClN4O3 — CID 2723604

IUPACethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1
InChIKeyHIXDELXKSSLIKB-YDALLXLXSA-N
MW342.83 g/mol
LogP0.82
Rot. Bonds8

About ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride

ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride (PubChem CID 2723604) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
PubChem CID2723604
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Nameethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1
InChIKeyHIXDELXKSSLIKB-YDALLXLXSA-N
XLogP0.82
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride (CID 2723604) is ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride is CCOC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1.Cl.
What is the InChIKey of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
The InChIKey is HIXDELXKSSLIKB-YDALLXLXSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1.
What are the key properties of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride?
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride is sourced from PubChem (CID 2723604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).