[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

C22H27N3O4 — CID 8887538

IUPAC[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-14(2)17-10-12-19(13-11-17)24-20(26)16(4)29-21(27)15(3)23-22(28)25-18-8-6-5-7-9-18/h5-16H,1-4H3,(H,24,26)(H2,23,25,28)/t15-,16-/m0/s1
InChIKeyQQGPWMUFSUHSDX-HOTGVXAUSA-N
MW397.48 g/mol
LogP3.89
Rot. Bonds7

About [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887538) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887538
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-14(2)17-10-12-19(13-11-17)24-20(26)16(4)29-21(27)15(3)23-22(28)25-18-8-6-5-7-9-18/h5-16H,1-4H3,(H,24,26)(H2,23,25,28)/t15-,16-/m0/s1
InChIKeyQQGPWMUFSUHSDX-HOTGVXAUSA-N
XLogP3.89
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887602
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887293
propan-2-yl (2R)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanoate
CID 75393700
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981178
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887763
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887765
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981157
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981031
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563942
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2R)-2-(phenylcarbamoylamino)propanoate
CID 30825149
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570790
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887538) is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is QQGPWMUFSUHSDX-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)17-10-12-19(13-11-17)24-20(26)16(4)29-21(27)15(3)23-22(28)25-18-8-6-5-7-9-18/h5-16H,1-4H3,(H,24,26)(H2,23,25,28)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 397.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).