2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

C20H21Cl2NO5S — CID 19073646

IUPAC2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO5S/c1-11(23-18(24)8-13(20(27)28)9-19(25)26)16(10-15-6-7-17(22)29-15)12-2-4-14(21)5-3-12/h2-7,11,13,16H,8-10H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyGVFKVSDSQPCBOQ-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.45
Rot. Bonds10

About 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073646) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073646
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Name2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO5S/c1-11(23-18(24)8-13(20(27)28)9-19(25)26)16(10-15-6-7-17(22)29-15)12-2-4-14(21)5-3-12/h2-7,11,13,16H,8-10H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyGVFKVSDSQPCBOQ-UHFFFAOYSA-N
XLogP4.45
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid with MolForge

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Related Compounds

2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073788
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073771
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
(2R)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]propanoic acid
CID 98015763
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073646) is 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)s1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is GVFKVSDSQPCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c1-11(23-18(24)8-13(20(27)28)9-19(25)26)16(10-15-6-7-17(22)29-15)12-2-4-14(21)5-3-12/h2-7,11,13,16H,8-10H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 458.36 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).