[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate

C22H25N3O5 — CID 7842645

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15(2)23-22(29)25-19(26)14-30-21(28)18(13-16-9-5-3-6-10-16)24-20(27)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,24,27)(H2,23,25,26,29)/t18-/m1/s1
InChIKeySYRMICQFRUGEAM-GOSISDBHSA-N
MW411.46 g/mol
LogP1.81
Rot. Bonds8

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate (PubChem CID 7842645) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate
PubChem CID7842645
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15(2)23-22(29)25-19(26)14-30-21(28)18(13-16-9-5-3-6-10-16)24-20(27)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,24,27)(H2,23,25,26,29)/t18-/m1/s1
InChIKeySYRMICQFRUGEAM-GOSISDBHSA-N
XLogP1.81
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Npc171139
CID 9832120
Asperphenamate
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l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
RO-0506997
CID 10277800
(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
N-benzoyl-phenylalanine methyl ester
CID 569674
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
(R)-2-(3-Benzyl-3-methyl-ureido)-3-phenyl-propionic acid methyl ester
CID 2026523
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-benzamidoacetate
CID 3448368
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate (CID 7842645) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate is CC(C)NC(=O)NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate?
The InChIKey is SYRMICQFRUGEAM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(2)23-22(29)25-19(26)14-30-21(28)18(13-16-9-5-3-6-10-16)24-20(27)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,24,27)(H2,23,25,26,29)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate has a molecular weight of 411.46 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 7842645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).