tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate

C32H43N3O4 — CID 88711500

IUPACtert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate
SMILESCCCCNC(CC(=C=O)c1ccccc1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C1Cc2ccccc2C1
InChIInChI=1S/C32H43N3O4/c1-6-7-17-33-29(20-27(22-36)24-13-9-8-10-14-24)34-23(2)31(38)35(21-30(37)39-32(3,4)5)28-18-25-15-11-12-16-26(25)19-28/h8-16,23,28-29,33-34H,6-7,17-21H2,1-5H3/t23-,29?/m0/s1
InChIKeyRTMKGTKLXQZHNS-QASNXKAYSA-N
MW533.71 g/mol
LogP4.32
Rot. Bonds13

About tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate

tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate (PubChem CID 88711500) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate
PubChem CID88711500
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nametert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate
SMILESCCCCNC(CC(=C=O)c1ccccc1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C1Cc2ccccc2C1
InChIInChI=1S/C32H43N3O4/c1-6-7-17-33-29(20-27(22-36)24-13-9-8-10-14-24)34-23(2)31(38)35(21-30(37)39-32(3,4)5)28-18-25-15-11-12-16-26(25)19-28/h8-16,23,28-29,33-34H,6-7,17-21H2,1-5H3/t23-,29?/m0/s1
InChIKeyRTMKGTKLXQZHNS-QASNXKAYSA-N
XLogP4.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate with MolForge

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Related Compounds

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
ethyl (2R)-2-cyclopentyl-4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]butanoate
CID 70069665
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
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-[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
2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 54183225
tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 73352798
tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
CID 70077705
2-[butan-2-yl(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 65057984
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
methyl 4-(butylamino)-5-oxo-5-phenylpentanoate
CID 82347398
ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70523347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate?
The IUPAC name of 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) is tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate is CCCCNC(CC(=C=O)c1ccccc1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C1Cc2ccccc2C1.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate?
The InChIKey is RTMKGTKLXQZHNS-QASNXKAYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-6-7-17-33-29(20-27(22-36)24-13-9-8-10-14-24)34-23(2)31(38)35(21-30(37)39-32(3,4)5)28-18-25-15-11-12-16-26(25)19-28/h8-16,23,28-29,33-34H,6-7,17-21H2,1-5H3/t23-,29?/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate?
tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate has a molecular weight of 533.71 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate is sourced from PubChem (CID 88711500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).