4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid

C19H23N3O4S — CID 18380363

IUPAC4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C(CC(=O)O)c1ccsc1)C(=O)Nc1ccncc1
InChIInChI=1S/C19H23N3O4S/c1-19(2,3)16(18(26)21-13-4-7-20-8-5-13)22-17(25)14(10-15(23)24)12-6-9-27-11-12/h4-9,11,14,16H,10H2,1-3H3,(H,22,25)(H,23,24)(H,20,21,26)
InChIKeyHTDQKKYIVHIODU-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.87
Rot. Bonds7

About 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid

4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid (PubChem CID 18380363) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid
PubChem CID18380363
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C(CC(=O)O)c1ccsc1)C(=O)Nc1ccncc1
InChIInChI=1S/C19H23N3O4S/c1-19(2,3)16(18(26)21-13-4-7-20-8-5-13)22-17(25)14(10-15(23)24)12-6-9-27-11-12/h4-9,11,14,16H,10H2,1-3H3,(H,22,25)(H,23,24)(H,20,21,26)
InChIKeyHTDQKKYIVHIODU-UHFFFAOYSA-N
XLogP2.87
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid with MolForge

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Related Compounds

4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid
CID 70082537
3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid
CID 18341423
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-[4-(4-fluorophenyl)phenyl]hexanoic acid
CID 10745725
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66354816
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate
CID 15459679
3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18341389
methyl 2-methyl-2-[(4-oxo-2-thiophen-3-ylpentanoyl)amino]propanoate
CID 54319884
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
CID 71432875
(2S)-2-(methylamino)-N-pyridin-4-ylpropanamide
CID 59361167
(2R)-2-amino-3,3-dimethyl-N-thiophen-3-ylbutanamide
CID 103930136

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid?
The IUPAC name of 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid (CID 18380363) is 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid.
What is the SMILES notation for 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid?
The canonical SMILES for 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid is CC(C)(C)C(NC(=O)C(CC(=O)O)c1ccsc1)C(=O)Nc1ccncc1.
What is the InChIKey of 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid?
The InChIKey is HTDQKKYIVHIODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-19(2,3)16(18(26)21-13-4-7-20-8-5-13)22-17(25)14(10-15(23)24)12-6-9-27-11-12/h4-9,11,14,16H,10H2,1-3H3,(H,22,25)(H,23,24)(H,20,21,26).
What are the key properties of 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid?
4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid has a molecular weight of 389.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 18380363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).