2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid

C27H32N2O5 — CID 88712292

IUPAC2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid
SMILESCCCOC(CC(=C=O)c1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C27H32N2O5/c1-3-13-34-25(16-23(18-30)20-9-5-4-6-10-20)28-19(2)27(33)29(17-26(31)32)24-14-21-11-7-8-12-22(21)15-24/h4-12,19,24-25,28H,3,13-17H2,1-2H3,(H,31,32)/t19-,25?/m0/s1
InChIKeyPRLNLRGNKFBWTO-UBDBMELISA-N
MW464.56 g/mol
LogP3.10
Rot. Bonds12

About 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid

2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid (PubChem CID 88712292) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid
PubChem CID88712292
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid
SMILESCCCOC(CC(=C=O)c1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C27H32N2O5/c1-3-13-34-25(16-23(18-30)20-9-5-4-6-10-20)28-19(2)27(33)29(17-26(31)32)24-14-21-11-7-8-12-22(21)15-24/h4-12,19,24-25,28H,3,13-17H2,1-2H3,(H,31,32)/t19-,25?/m0/s1
InChIKeyPRLNLRGNKFBWTO-UBDBMELISA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate
CID 88711500
2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 54183225
2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid
CID 57002525
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
2-[butan-2-yl(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 65057984
2-[[(2S)-2-aminopropanoyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 54473061
benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
CID 88682402
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
2-[2,3-dihydro-1H-inden-2-yl(propyl)amino]acetic acid
CID 65065076
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 70552632
N-(2,3-dihydro-1H-inden-2-yl)-N-propylpropanamide
CID 19710204
(2S)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 88614239

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid (CID 88712292) is 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid is CCCOC(CC(=C=O)c1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid?
The InChIKey is PRLNLRGNKFBWTO-UBDBMELISA-N. The full InChI is InChI=1S/C27H32N2O5/c1-3-13-34-25(16-23(18-30)20-9-5-4-6-10-20)28-19(2)27(33)29(17-26(31)32)24-14-21-11-7-8-12-22(21)15-24/h4-12,19,24-25,28H,3,13-17H2,1-2H3,(H,31,32)/t19-,25?/m0/s1.
What are the key properties of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid?
2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid has a molecular weight of 464.56 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 88712292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).