(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid

C12H24N4O4 — CID 141423979

IUPAC(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid
SMILESNCCCC[C@H](NC(=O)CN)C(=O)C(CCN)C(=O)O
InChIInChI=1S/C12H24N4O4/c13-5-2-1-3-9(16-10(17)7-15)11(18)8(4-6-14)12(19)20/h8-9H,1-7,13-15H2,(H,16,17)(H,19,20)/t8?,9-/m0/s1
InChIKeyYPFJSQHTWQJPOA-GKAPJAKFSA-N
MW288.35 g/mol
LogP-1.82
Rot. Bonds11

About (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid

(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid (PubChem CID 141423979) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid.

Molecular Properties

Compound Name(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid
PubChem CID141423979
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid
SMILESNCCCC[C@H](NC(=O)CN)C(=O)C(CCN)C(=O)O
InChIInChI=1S/C12H24N4O4/c13-5-2-1-3-9(16-10(17)7-15)11(18)8(4-6-14)12(19)20/h8-9H,1-7,13-15H2,(H,16,17)(H,19,20)/t8?,9-/m0/s1
InChIKeyYPFJSQHTWQJPOA-GKAPJAKFSA-N
XLogP-1.82
TPSA161.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18221080
dipotassium bis((2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoate)
CID 140985784
2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid
CID 173007879
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
4-amino-2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18489113
(2S)-5-amino-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoic acid
CID 145455653
5-amino-2-[[6-amino-2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 23290697
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 18486486

Frequently Asked Questions

What is the IUPAC name of (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid?
The IUPAC name of (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid (CID 141423979) is (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid.
What is the SMILES notation for (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid?
The canonical SMILES for (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid is NCCCC[C@H](NC(=O)CN)C(=O)C(CCN)C(=O)O.
What is the InChIKey of (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid?
The InChIKey is YPFJSQHTWQJPOA-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H24N4O4/c13-5-2-1-3-9(16-10(17)7-15)11(18)8(4-6-14)12(19)20/h8-9H,1-7,13-15H2,(H,16,17)(H,19,20)/t8?,9-/m0/s1.
What are the key properties of (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid?
(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid has a molecular weight of 288.35 g/mol, XLogP of -1.82, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid is sourced from PubChem (CID 141423979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).