2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

C15H22N4O5 — CID 67565131

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESNC(N)=NCCCC(N)C(=O)O.O=C(O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C9H8O3.C6H14N4O2/c10-8-4-1-7(2-5-8)3-6-9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,10H,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b6-3+;
InChIKeyKUKSAYUMNKWIAW-ZIKNSQGESA-N
MW338.36 g/mol
LogP-0.06
Rot. Bonds7

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 67565131) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID67565131
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESNC(N)=NCCCC(N)C(=O)O.O=C(O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C9H8O3.C6H14N4O2/c10-8-4-1-7(2-5-8)3-6-9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,10H,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b6-3+;
InChIKeyKUKSAYUMNKWIAW-ZIKNSQGESA-N
XLogP-0.06
TPSA185.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-amino-5-(diaminomethylideneamino)pentanoic acid;3-phenylprop-2-enal
CID 175582970
calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
CID 174862078
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(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
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-amino-5-(diaminomethylideneamino)pentanoic acid;formamide
CID 174953444

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid (CID 67565131) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid is NC(N)=NCCCC(N)C(=O)O.O=C(O)/C=C/c1ccc(O)cc1.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is KUKSAYUMNKWIAW-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H8O3.C6H14N4O2/c10-8-4-1-7(2-5-8)3-6-9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,10H,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b6-3+;.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of -0.06, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67565131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).