tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate

C31H35NO4 — CID 155135625

IUPACtert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H35NO4/c1-6-32(28(29(33)36-31(3,4)5)19-22-17-15-21(2)16-18-22)30(34)35-20-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-18,27-28H,6,19-20H2,1-5H3/t28-/m0/s1
InChIKeyPPHNMYHNARBOMQ-NDEPHWFRSA-N
MW485.62 g/mol
LogP6.52
Rot. Bonds7

About tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate

tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 155135625) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID155135625
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Nametert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H35NO4/c1-6-32(28(29(33)36-31(3,4)5)19-22-17-15-21(2)16-18-22)30(34)35-20-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-18,27-28H,6,19-20H2,1-5H3/t28-/m0/s1
InChIKeyPPHNMYHNARBOMQ-NDEPHWFRSA-N
XLogP6.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
CID 155695472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate (CID 155135625) is tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is PPHNMYHNARBOMQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35NO4/c1-6-32(28(29(33)36-31(3,4)5)19-22-17-15-21(2)16-18-22)30(34)35-20-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-18,27-28H,6,19-20H2,1-5H3/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate?
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 485.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 155135625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).