ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride

C15H22ClN4O3- — CID 45108589

IUPACethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
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/p-1/t12-;/m0./s1
InChIKeyHIXDELXKSSLIKB-YDALLXLXSA-M
MW341.82 g/mol
LogP-2.59
Rot. Bonds8

About ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride

ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride (PubChem CID 45108589) has the molecular formula C15H22ClN4O3- and a molecular weight of 341.82 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
PubChem CID45108589
Molecular FormulaC15H22ClN4O3-
Molecular Weight341.82 g/mol
Exact Mass341.14
IUPAC Nameethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
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/p-1/t12-;/m0./s1
InChIKeyHIXDELXKSSLIKB-YDALLXLXSA-M
XLogP-2.59
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 5-2.59
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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Related Compounds

methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
CID 54063362
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 11974962
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 11974734
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride?
The IUPAC name of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride (CID 45108589) is ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride.
What is the SMILES notation for ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride?
The canonical SMILES for ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride 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 chloride?
The InChIKey is HIXDELXKSSLIKB-YDALLXLXSA-M. 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/p-1/t12-;/m0./s1.
What are the key properties of ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride?
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride has a molecular weight of 341.82 g/mol, XLogP of -2.59, 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 chloride is sourced from PubChem (CID 45108589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).