[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

C23H27N3O5 — CID 8887763

IUPAC[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3O5/c1-14(2)21(28)25-19-12-10-17(11-13-19)20(27)16(4)31-22(29)15(3)24-23(30)26-18-8-6-5-7-9-18/h5-16H,1-4H3,(H,25,28)(H2,24,26,30)/t15-,16+/m0/s1
InChIKeyPGVLJVKRLRWYSW-JKSUJKDBSA-N
MW425.49 g/mol
LogP3.61
Rot. Bonds8

About [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887763) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887763
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3O5/c1-14(2)21(28)25-19-12-10-17(11-13-19)20(27)16(4)31-22(29)15(3)24-23(30)26-18-8-6-5-7-9-18/h5-16H,1-4H3,(H,25,28)(H2,24,26,30)/t15-,16+/m0/s1
InChIKeyPGVLJVKRLRWYSW-JKSUJKDBSA-N
XLogP3.61
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887765
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55365726
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887538
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887293
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887602
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616997
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981178
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
[(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
N-(4-fluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 51148415
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887763) is [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is PGVLJVKRLRWYSW-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)21(28)25-19-12-10-17(11-13-19)20(27)16(4)31-22(29)15(3)24-23(30)26-18-8-6-5-7-9-18/h5-16H,1-4H3,(H,25,28)(H2,24,26,30)/t15-,16+/m0/s1.
What are the key properties of [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 425.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).