[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

C22H25N3O4 — CID 8981178

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25N3O4/c1-14(23-22(28)25-18-9-4-3-5-10-18)21(27)29-15(2)20(26)24-19-12-11-16-7-6-8-17(16)13-19/h3-5,9-15H,6-8H2,1-2H3,(H,24,26)(H2,23,25,28)/t14-,15-/m0/s1
InChIKeyRWLNOMUPODDOAF-GJZGRUSLSA-N
MW395.46 g/mol
LogP3.26
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8981178) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8981178
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25N3O4/c1-14(23-22(28)25-18-9-4-3-5-10-18)21(27)29-15(2)20(26)24-19-12-11-16-7-6-8-17(16)13-19/h3-5,9-15H,6-8H2,1-2H3,(H,24,26)(H2,23,25,28)/t14-,15-/m0/s1
InChIKeyRWLNOMUPODDOAF-GJZGRUSLSA-N
XLogP3.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887602
[(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
[(2R)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010390
[(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-oxo-1-piperidin-1-ylpropan-2-yl] (2R)-2-(phenylcarbamoylamino)propanoate
CID 30825149
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578348

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8981178) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is RWLNOMUPODDOAF-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(23-22(28)25-18-9-4-3-5-10-18)21(27)29-15(2)20(26)24-19-12-11-16-7-6-8-17(16)13-19/h3-5,9-15H,6-8H2,1-2H3,(H,24,26)(H2,23,25,28)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 395.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8981178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).