(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid

C9H18N4O3 — CID 137349850

IUPAC(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)CCC(=O)O
InChIInChI=1S/C9H18N4O3/c10-6(2-1-5-13-9(11)12)7(14)3-4-8(15)16/h6H,1-5,10H2,(H,15,16)(H4,11,12,13)/t6-/m0/s1
InChIKeyAVCUSSJSPSVBEK-LURJTMIESA-N
MW230.27 g/mol
LogP-1.20
Rot. Bonds8

About (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid

(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid (PubChem CID 137349850) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid.

Molecular Properties

Compound Name(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid
PubChem CID137349850
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Name(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)CCC(=O)O
InChIInChI=1S/C9H18N4O3/c10-6(2-1-5-13-9(11)12)7(14)3-4-8(15)16/h6H,1-5,10H2,(H,15,16)(H4,11,12,13)/t6-/m0/s1
InChIKeyAVCUSSJSPSVBEK-LURJTMIESA-N
XLogP-1.20
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
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

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129
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
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid?
The IUPAC name of (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid (CID 137349850) is (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid.
What is the SMILES notation for (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid?
The canonical SMILES for (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid is NC(N)=NCCC[C@H](N)C(=O)CCC(=O)O.
What is the InChIKey of (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid?
The InChIKey is AVCUSSJSPSVBEK-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N4O3/c10-6(2-1-5-13-9(11)12)7(14)3-4-8(15)16/h6H,1-5,10H2,(H,15,16)(H4,11,12,13)/t6-/m0/s1.
What are the key properties of (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid?
(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid has a molecular weight of 230.27 g/mol, XLogP of -1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid is sourced from PubChem (CID 137349850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).