ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride

C9H19ClN4O3 — CID 141184905

IUPACethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NC=O.Cl
InChIInChI=1S/C9H18N4O3.ClH/c1-2-16-8(15)7(13-6-14)4-3-5-12-9(10)11;/h6-7H,2-5H2,1H3,(H,13,14)(H4,10,11,12);1H/t7-;/m0./s1
InChIKeyRNGOTDQRICFWNI-FJXQXJEOSA-N
MW266.73 g/mol
LogP-0.86
Rot. Bonds8

About ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride

ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride (PubChem CID 141184905) has the molecular formula C9H19ClN4O3 and a molecular weight of 266.73 g/mol. Its IUPAC name is ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
PubChem CID141184905
Molecular FormulaC9H19ClN4O3
Molecular Weight266.73 g/mol
Exact Mass266.11
IUPAC Nameethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NC=O.Cl
InChIInChI=1S/C9H18N4O3.ClH/c1-2-16-8(15)7(13-6-14)4-3-5-12-9(10)11;/h6-7H,2-5H2,1H3,(H,13,14)(H4,10,11,12);1H/t7-;/m0./s1
InChIKeyRNGOTDQRICFWNI-FJXQXJEOSA-N
XLogP-0.86
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)
CID 176683140
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
CID 54063362
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride?
The IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride (CID 141184905) is ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride is CCOC(=O)[C@H](CCCN=C(N)N)NC=O.Cl.
What is the InChIKey of ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride?
The InChIKey is RNGOTDQRICFWNI-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H18N4O3.ClH/c1-2-16-8(15)7(13-6-14)4-3-5-12-9(10)11;/h6-7H,2-5H2,1H3,(H,13,14)(H4,10,11,12);1H/t7-;/m0./s1.
What are the key properties of ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride?
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride is sourced from PubChem (CID 141184905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).