[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C20H22N4O5 — CID 8887345

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H22N4O5/c1-13(21-20(28)24-15-7-4-3-5-8-15)19(27)29-12-18(26)23-17-10-6-9-16(11-17)22-14(2)25/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)(H2,21,24,28)/t13-/m0/s1
InChIKeyYRKIJBNHPFVAKR-ZDUSSCGKSA-N
MW398.42 g/mol
LogP2.34
Rot. Bonds7

About [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887345) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887345
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H22N4O5/c1-13(21-20(28)24-15-7-4-3-5-8-15)19(27)29-12-18(26)23-17-10-6-9-16(11-17)22-14(2)25/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)(H2,21,24,28)/t13-/m0/s1
InChIKeyYRKIJBNHPFVAKR-ZDUSSCGKSA-N
XLogP2.34
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887574
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887651
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887800
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887456
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887345) is [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is CC(=O)Nc1cccc(NC(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is YRKIJBNHPFVAKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-13(21-20(28)24-15-7-4-3-5-8-15)19(27)29-12-18(26)23-17-10-6-9-16(11-17)22-14(2)25/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)(H2,21,24,28)/t13-/m0/s1.
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 398.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).