4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid

C20H37N3O5 — CID 174194142

IUPAC4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C20H37N3O5/c1-2-3-4-5-6-7-8-9-10-12-18(25)23-16(15-17(21)24)20(28)22-14-11-13-19(26)27/h16H,2-15H2,1H3,(H2,21,24)(H,22,28)(H,23,25)(H,26,27)
InChIKeyQTMVLCINWQXXHK-UHFFFAOYSA-N
MW399.53 g/mol
LogP2.25
Rot. Bonds18

About 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid

4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 174194142) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
PubChem CID174194142
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Name4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C20H37N3O5/c1-2-3-4-5-6-7-8-9-10-12-18(25)23-16(15-17(21)24)20(28)22-14-11-13-19(26)27/h16H,2-15H2,1H3,(H2,21,24)(H,22,28)(H,23,25)(H,26,27)
InChIKeyQTMVLCINWQXXHK-UHFFFAOYSA-N
XLogP2.25
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
(2S)-2-(decanoylamino)butanediamide
CID 54547398
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid
CID 139455857
4-(tridecanoylamino)butanoic acid
CID 164851630
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid (CID 174194142) is 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid is CCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is QTMVLCINWQXXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-2-3-4-5-6-7-8-9-10-12-18(25)23-16(15-17(21)24)20(28)22-14-11-13-19(26)27/h16H,2-15H2,1H3,(H2,21,24)(H,22,28)(H,23,25)(H,26,27).
What are the key properties of 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid?
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 399.53 g/mol, XLogP of 2.25, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 174194142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).