8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid

C14H26N4O5 — CID 118550139

IUPAC8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H26N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H4,15,16,17)/t10-/m0/s1
InChIKeyITNUIUFXPZKAHH-JTQLQIEISA-N
MW330.39 g/mol
LogP0.03
Rot. Bonds13

About 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid

8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid (PubChem CID 118550139) has the molecular formula C14H26N4O5 and a molecular weight of 330.39 g/mol. Its IUPAC name is 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
PubChem CID118550139
Molecular FormulaC14H26N4O5
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H26N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H4,15,16,17)/t10-/m0/s1
InChIKeyITNUIUFXPZKAHH-JTQLQIEISA-N
XLogP0.03
TPSA168.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18485166
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87222379
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
5-(diaminomethylideneamino)-2-(9-hydroxydec-9-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(7-hydroxyoct-7-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(octanoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(8-oxononanoylamino)pentanoic acid
CID 158159026
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid (CID 118550139) is 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid is NC(N)=NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid?
The InChIKey is ITNUIUFXPZKAHH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10H,1-9H2,(H,18,19)(H,20,21)(H,22,23)(H4,15,16,17)/t10-/m0/s1.
What are the key properties of 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid?
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid has a molecular weight of 330.39 g/mol, XLogP of 0.03, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 118550139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).