5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid

C15H22N4O3 — CID 142026144

IUPAC5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N4O3/c16-15(17)18-10-4-7-12(14(21)22)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)(H,21,22)(H4,16,17,18)
InChIKeyJOBOHKGJZQOBLW-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.24
Rot. Bonds9

About 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid

5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid (PubChem CID 142026144) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
PubChem CID142026144
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N4O3/c16-15(17)18-10-4-7-12(14(21)22)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)(H,21,22)(H4,16,17,18)
InChIKeyJOBOHKGJZQOBLW-UHFFFAOYSA-N
XLogP0.24
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.24
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)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper
CID 67333832
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490149
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 56953762
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid (CID 142026144) is 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid is NC(N)=NCCCC(NC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid?
The InChIKey is JOBOHKGJZQOBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c16-15(17)18-10-4-7-12(14(21)22)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)(H,21,22)(H4,16,17,18).
What are the key properties of 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid?
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid has a molecular weight of 306.37 g/mol, XLogP of 0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid is sourced from PubChem (CID 142026144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).