(4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid

C9H19N3O3 — CID 20756512

IUPAC(4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid
SMILESNCCCCNC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C9H19N3O3/c10-5-1-2-6-12-9(15)7(11)3-4-8(13)14/h7H,1-6,10-11H2,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKeyGHZATQMRRZVQMB-ZETCQYMHSA-N
MW217.27 g/mol
LogP-0.97
Rot. Bonds8

About (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid

(4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid (PubChem CID 20756512) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid
PubChem CID20756512
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name(4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid
SMILESNCCCCNC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C9H19N3O3/c10-5-1-2-6-12-9(15)7(11)3-4-8(13)14/h7H,1-6,10-11H2,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKeyGHZATQMRRZVQMB-ZETCQYMHSA-N
XLogP-0.97
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid (CID 20756512) is (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid is NCCCCNC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid?
The InChIKey is GHZATQMRRZVQMB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N3O3/c10-5-1-2-6-12-9(15)7(11)3-4-8(13)14/h7H,1-6,10-11H2,(H,12,15)(H,13,14)/t7-/m0/s1.
What are the key properties of (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid?
(4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid has a molecular weight of 217.27 g/mol, XLogP of -0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(4-aminobutylamino)-5-oxopentanoic acid is sourced from PubChem (CID 20756512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).