5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid

C16H20N4O2 — CID 174579623

IUPAC5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
SMILESNC(N)=NCCCC(Nc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H20N4O2/c17-16(18)19-9-3-6-14(15(21)22)20-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,20H,3,6,9H2,(H,21,22)(H4,17,18,19)
InChIKeyWNRRVHYVMUCEHZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.76
Rot. Bonds7

About 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid

5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid (PubChem CID 174579623) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
PubChem CID174579623
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
SMILESNC(N)=NCCCC(Nc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H20N4O2/c17-16(18)19-9-3-6-14(15(21)22)20-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,20H,3,6,9H2,(H,21,22)(H4,17,18,19)
InChIKeyWNRRVHYVMUCEHZ-UHFFFAOYSA-N
XLogP1.76
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
2-amino-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide;hydron;chloride
CID 74765110
2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanamide;5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579622
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
(2R)-5-(diaminomethylideneamino)-N-naphthalen-1-yl-2-(naphthalen-2-ylmethylamino)pentanamide
CID 101159513
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid (CID 174579623) is 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid is NC(N)=NCCCC(Nc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?
The InChIKey is WNRRVHYVMUCEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-16(18)19-9-3-6-14(15(21)22)20-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,20H,3,6,9H2,(H,21,22)(H4,17,18,19).
What are the key properties of 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid?
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid is sourced from PubChem (CID 174579623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).