[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C23H26ClN3O5 — CID 55934449

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C23H26ClN3O5/c1-15(2)21(26-22(30)17-10-6-7-11-18(17)24)23(31)32-14-20(29)27(13-12-19(25)28)16-8-4-3-5-9-16/h3-11,15,21H,12-14H2,1-2H3,(H2,25,28)(H,26,30)/t21-/m0/s1
InChIKeyAOYIXCPYOKGNFL-NRFANRHFSA-N
MW459.93 g/mol
LogP2.55
Rot. Bonds10

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55934449) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55934449
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C23H26ClN3O5/c1-15(2)21(26-22(30)17-10-6-7-11-18(17)24)23(31)32-14-20(29)27(13-12-19(25)28)16-8-4-3-5-9-16/h3-11,15,21H,12-14H2,1-2H3,(H2,25,28)(H,26,30)/t21-/m0/s1
InChIKeyAOYIXCPYOKGNFL-NRFANRHFSA-N
XLogP2.55
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
3-(N-[2-(2,6-dichlorophenoxy)acetyl]anilino)propanamide
CID 51263825
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926918
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926831
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24526856
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531932
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307078

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55934449) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is AOYIXCPYOKGNFL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-15(2)21(26-22(30)17-10-6-7-11-18(17)24)23(31)32-14-20(29)27(13-12-19(25)28)16-8-4-3-5-9-16/h3-11,15,21H,12-14H2,1-2H3,(H2,25,28)(H,26,30)/t21-/m0/s1.
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 459.93 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55934449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).