4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid

C22H41N3O5 — CID 102326203

IUPAC4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CC(=O)NCCCN(CCCNC(=O)CC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C22H41N3O5/c1-21(2,3)15-17(26)23-11-7-13-25(19(28)9-10-20(29)30)14-8-12-24-18(27)16-22(4,5)6/h7-16H2,1-6H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyRSGKBCVWYAFSCW-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.56
Rot. Bonds13

About 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid

4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid (PubChem CID 102326203) has the molecular formula C22H41N3O5 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid
PubChem CID102326203
Molecular FormulaC22H41N3O5
Molecular Weight427.59 g/mol
Exact Mass427.30
IUPAC Name4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CC(=O)NCCCN(CCCNC(=O)CC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C22H41N3O5/c1-21(2,3)15-17(26)23-11-7-13-25(19(28)9-10-20(29)30)14-8-12-24-18(27)16-22(4,5)6/h7-16H2,1-6H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyRSGKBCVWYAFSCW-UHFFFAOYSA-N
XLogP2.56
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-[3-(ethylamino)propyl]amino]-4-oxobutanoic acid
CID 142683451
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683
3-[[2-(3,3-dimethylbutanoylamino)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190598
N-[2-(3-methoxypropanoylamino)ethyl]-3,3-dimethylbutanamide
CID 108574166
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
CID 143837667
N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide
CID 134443497
N-(6-iodohexyl)-3,3-dimethylbutanamide
CID 107848022
6-[(3-amino-3-methylbutanoyl)amino]hexanoic acid
CID 64677557
4-[bis(2-hydrazinylethyl)amino]-4-oxobutanoic acid
CID 174740096
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]amino]propyl]carbamate
CID 163895962
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974

Frequently Asked Questions

What is the IUPAC name of 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid (CID 102326203) is 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid is CC(C)(C)CC(=O)NCCCN(CCCNC(=O)CC(C)(C)C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid?
The InChIKey is RSGKBCVWYAFSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O5/c1-21(2,3)15-17(26)23-11-7-13-25(19(28)9-10-20(29)30)14-8-12-24-18(27)16-22(4,5)6/h7-16H2,1-6H3,(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid?
4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid has a molecular weight of 427.59 g/mol, XLogP of 2.56, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[3-(3,3-dimethylbutanoylamino)propyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102326203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).