1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate

C28H33NO6 — CID 155135673

IUPAC1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
SMILESC=CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H33NO6/c1-6-16-33-25(30)17-24(26(31)35-28(3,4)5)29(7-2)27(32)34-18-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h6,8-15,23-24H,1,7,16-18H2,2-5H3/t24-/m0/s1
InChIKeyLDUYMCVNBGGIEM-DEOSSOPVSA-N
MW479.57 g/mol
LogP5.09
Rot. Bonds9

About 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate

1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate (PubChem CID 155135673) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
PubChem CID155135673
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
SMILESC=CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H33NO6/c1-6-16-33-25(30)17-24(26(31)35-28(3,4)5)29(7-2)27(32)34-18-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h6,8-15,23-24H,1,7,16-18H2,2-5H3/t24-/m0/s1
InChIKeyLDUYMCVNBGGIEM-DEOSSOPVSA-N
XLogP5.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
CID 169230600
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
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
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
CID 167140391
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283
prop-2-enyl 2-[2-[2-[2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetate
CID 70041299
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate (CID 155135673) is 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate is C=CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate?
The InChIKey is LDUYMCVNBGGIEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33NO6/c1-6-16-33-25(30)17-24(26(31)35-28(3,4)5)29(7-2)27(32)34-18-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h6,8-15,23-24H,1,7,16-18H2,2-5H3/t24-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate?
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate has a molecular weight of 479.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate is sourced from PubChem (CID 155135673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).