[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C23H27N3O5 — CID 46808606

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H27N3O5/c1-14(2)19(25-21(28)17-10-8-9-15(3)13-17)22(29)31-16(4)20(27)26-23(30)24-18-11-6-5-7-12-18/h5-14,16,19H,1-4H3,(H,25,28)(H2,24,26,27,30)/t16?,19-/m0/s1
InChIKeyNJCMKVWLJZRLIE-CVMIBEPCSA-N
MW425.49 g/mol
LogP3.03
Rot. Bonds7

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 46808606) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID46808606
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H27N3O5/c1-14(2)19(25-21(28)17-10-8-9-15(3)13-17)22(29)31-16(4)20(27)26-23(30)24-18-11-6-5-7-12-18/h5-14,16,19H,1-4H3,(H,25,28)(H2,24,26,27,30)/t16?,19-/m0/s1
InChIKeyNJCMKVWLJZRLIE-CVMIBEPCSA-N
XLogP3.03
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18276104
(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16591675
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616997
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981838
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981710
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51421726
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 46808606) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)C(C)C)c1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is NJCMKVWLJZRLIE-CVMIBEPCSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)19(25-21(28)17-10-8-9-15(3)13-17)22(29)31-16(4)20(27)26-23(30)24-18-11-6-5-7-12-18/h5-14,16,19H,1-4H3,(H,25,28)(H2,24,26,27,30)/t16?,19-/m0/s1.
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 425.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 46808606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).