2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal

C15H22N4O3 — CID 175582970

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal
SMILESNC(N)=NCCCC(N)C(=O)O.O=CC=Cc1ccccc1
InChIInChI=1S/C9H8O.C6H14N4O2/c10-8-4-7-9-5-2-1-3-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h1-8H;4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyQDIXWGMCIQMQBJ-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.35
Rot. Bonds7

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal

2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal (PubChem CID 175582970) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal
PubChem CID175582970
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal
SMILESNC(N)=NCCCC(N)C(=O)O.O=CC=Cc1ccccc1
InChIInChI=1S/C9H8O.C6H14N4O2/c10-8-4-7-9-5-2-1-3-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h1-8H;4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyQDIXWGMCIQMQBJ-UHFFFAOYSA-N
XLogP0.35
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.35
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(cinnamylideneamino)-5-(diaminomethylideneamino)pentanoic acid
CID 154205490
2-amino-5-(diaminomethylideneamino)pentanoic acid;formamide
CID 174953444
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 67565131
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal (CID 175582970) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal is NC(N)=NCCCC(N)C(=O)O.O=CC=Cc1ccccc1.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal?
The InChIKey is QDIXWGMCIQMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C6H14N4O2/c10-8-4-7-9-5-2-1-3-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h1-8H;4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal?
2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal has a molecular weight of 306.37 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal is sourced from PubChem (CID 175582970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).