(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid

C24H28N2O5 — CID 54468999

IUPAC(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C24H28N2O5/c1-3-31-24(30)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-15-18-11-7-8-12-19(18)21(26)23(28)29/h4-12,16,20-21,25H,3,13-15H2,1-2H3,(H,28,29)/t16-,20-,21-/m0/s1
InChIKeyXGYXZZNEBKNVOA-NDXORKPFSA-N
MW424.50 g/mol
LogP2.70
Rot. Bonds9

About (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid

(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 54468999) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID54468999
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C24H28N2O5/c1-3-31-24(30)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-15-18-11-7-8-12-19(18)21(26)23(28)29/h4-12,16,20-21,25H,3,13-15H2,1-2H3,(H,28,29)/t16-,20-,21-/m0/s1
InChIKeyXGYXZZNEBKNVOA-NDXORKPFSA-N
XLogP2.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 54468999) is (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O.
What is the InChIKey of (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is XGYXZZNEBKNVOA-NDXORKPFSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-31-24(30)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-15-18-11-7-8-12-19(18)21(26)23(28)29/h4-12,16,20-21,25H,3,13-15H2,1-2H3,(H,28,29)/t16-,20-,21-/m0/s1.
What are the key properties of (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid?
(1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 54468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).