prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate

C27H24N2O6 — CID 71513076

IUPACprop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O6/c1-2-15-34-26(30)25(16-18-11-13-19(14-12-18)29(32)33)28-27(31)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-14,24-25H,1,15-17H2,(H,28,31)/t25-/m0/s1
InChIKeyMKVULRMFNFUWNB-VWLOTQADSA-N
MW472.50 g/mol
LogP4.77
Rot. Bonds9

About prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate

prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate (PubChem CID 71513076) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
PubChem CID71513076
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Nameprop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O6/c1-2-15-34-26(30)25(16-18-11-13-19(14-12-18)29(32)33)28-27(31)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-14,24-25H,1,15-17H2,(H,28,31)/t25-/m0/s1
InChIKeyMKVULRMFNFUWNB-VWLOTQADSA-N
XLogP4.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
prop-2-enyl (2S)-3-(4-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102532080
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 75218117
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate
CID 161051928
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
CID 132577332

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate?
The IUPAC name of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate (CID 71513076) is prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate is C=CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate?
The InChIKey is MKVULRMFNFUWNB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-2-15-34-26(30)25(16-18-11-13-19(14-12-18)29(32)33)28-27(31)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-14,24-25H,1,15-17H2,(H,28,31)/t25-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate?
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate has a molecular weight of 472.50 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 71513076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).