1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium

C9H20N3O2+ — CID 5289554

IUPAC1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium
SMILESCCC/C(N)=[NH+]\CCC[C@H](N)C(=O)O
InChIInChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1
InChIKeyKRILJVOCVSUPMA-ZETCQYMHSA-O
MW202.28 g/mol
LogP-1.58
Rot. Bonds7

About 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium

1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium (PubChem CID 5289554) has the molecular formula C9H20N3O2+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium.

Molecular Properties

Compound Name1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium
PubChem CID5289554
Molecular FormulaC9H20N3O2+
Molecular Weight202.28 g/mol
Exact Mass202.16
IUPAC Name1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium
SMILESCCC/C(N)=[NH+]\CCC[C@H](N)C(=O)O
InChIInChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1
InChIKeyKRILJVOCVSUPMA-ZETCQYMHSA-O
XLogP-1.58
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-aminohexanoic acid;dihydrochloride
CID 142770522
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
(2S)-2-aminododecanoic acid
CID 10560640
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2-aminopentanoic acid;pentanoic acid
CID 158644900
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456

Frequently Asked Questions

What is the IUPAC name of 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium?
The IUPAC name of 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium (CID 5289554) is 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium.
What is the SMILES notation for 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium?
The canonical SMILES for 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium is CCC/C(N)=[NH+]\CCC[C@H](N)C(=O)O.
What is the InChIKey of 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium?
The InChIKey is KRILJVOCVSUPMA-ZETCQYMHSA-O. The full InChI is InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1.
What are the key properties of 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium?
1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium has a molecular weight of 202.28 g/mol, XLogP of -1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutylidene-[(4S)-4-amino-4-carboxybutyl]azanium is sourced from PubChem (CID 5289554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).