[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C19H20ClN3O4 — CID 8887138

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-12-8-9-15(10-16(12)20)22-17(24)11-27-18(25)13(2)21-19(26)23-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,22,24)(H2,21,23,26)/t13-/m0/s1
InChIKeyLEYLHXRAHYVVHU-ZDUSSCGKSA-N
MW389.84 g/mol
LogP3.34
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887138) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887138
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-12-8-9-15(10-16(12)20)22-17(24)11-27-18(25)13(2)21-19(26)23-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,22,24)(H2,21,23,26)/t13-/m0/s1
InChIKeyLEYLHXRAHYVVHU-ZDUSSCGKSA-N
XLogP3.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939927
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887651
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 42899408
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191563
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984759

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887138) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is LEYLHXRAHYVVHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12-8-9-15(10-16(12)20)22-17(24)11-27-18(25)13(2)21-19(26)23-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,22,24)(H2,21,23,26)/t13-/m0/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 389.84 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).