3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate

C58H60N4O12 — CID 91271557

IUPAC3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate
SMILESC=CCOC(=O)NCc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1.C=CCOC(C)=O.CC(=O)OCC1c2ccccc2-c2ccccc21.NCc1cc(CN)cc(C(=O)O)c1
InChIInChI=1S/C28H26N2O6.C16H14O2.C9H12N2O2.C5H8O2/c1-2-11-35-27(33)29-15-18-12-19(14-20(13-18)26(31)32)16-30-28(34)36-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;10-4-6-1-7(5-11)3-8(2-6)9(12)13;1-3-4-7-5(2)6/h2-10,12-14,25H,1,11,15-17H2,(H,29,33)(H,30,34)(H,31,32);2-9,16H,10H2,1H3;1-3H,4-5,10-11H2,(H,12,13);3H,1,4H2,2H3
InChIKeyGEBYBSKWOUZGDK-UHFFFAOYSA-N
MW1005.13 g/mol
LogP9.24
Rot. Bonds16

About 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate

3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate (PubChem CID 91271557) has the molecular formula C58H60N4O12 and a molecular weight of 1005.13 g/mol. Its IUPAC name is 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate.

Molecular Properties

Compound Name3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate
PubChem CID91271557
Molecular FormulaC58H60N4O12
Molecular Weight1005.13 g/mol
Exact Mass1004.42
IUPAC Name3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate
SMILESC=CCOC(=O)NCc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1.C=CCOC(C)=O.CC(=O)OCC1c2ccccc2-c2ccccc21.NCc1cc(CN)cc(C(=O)O)c1
InChIInChI=1S/C28H26N2O6.C16H14O2.C9H12N2O2.C5H8O2/c1-2-11-35-27(33)29-15-18-12-19(14-20(13-18)26(31)32)16-30-28(34)36-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;10-4-6-1-7(5-11)3-8(2-6)9(12)13;1-3-4-7-5(2)6/h2-10,12-14,25H,1,11,15-17H2,(H,29,33)(H,30,34)(H,31,32);2-9,16H,10H2,1H3;1-3H,4-5,10-11H2,(H,12,13);3H,1,4H2,2H3
InChIKeyGEBYBSKWOUZGDK-UHFFFAOYSA-N
XLogP9.24
TPSA255.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.13
LogP ≤ 59.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate with MolForge

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Related Compounds

3-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 2756080
2-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 10714385
3-(4-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)phenyl)benzoic acid
CID 67187541
5-[(S)-2-[(S)-4-Benzyloxycarbonyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-butyrylamino]-2-((S)-1-carbamoyl-3-methyl-butylcarbamoyl)-ethyl]-2-carboxymethyl-benzoic acid
CID 44320672
4-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 2756083
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-oxidanylidene-2-[[4-[(phenylmethyl)carbamoyl]phenyl]methoxy]ethyl]amino]-3-phenyl-propanoic acid
CID 57404198
5-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]naphthalene-2-carboxylic acid
CID 138005991
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
CID 90823965
methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate
CID 135353932
methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]-2-fluorobenzoate
CID 135353935
5-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-2-fluorobenzoicacid
CID 165894341
3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
CID 177196004

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate?
The IUPAC name of 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate (CID 91271557) is 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate.
What is the SMILES notation for 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate?
The canonical SMILES for 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate is C=CCOC(=O)NCc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1.C=CCOC(C)=O.CC(=O)OCC1c2ccccc2-c2ccccc21.NCc1cc(CN)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate?
The InChIKey is GEBYBSKWOUZGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6.C16H14O2.C9H12N2O2.C5H8O2/c1-2-11-35-27(33)29-15-18-12-19(14-20(13-18)26(31)32)16-30-28(34)36-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;10-4-6-1-7(5-11)3-8(2-6)9(12)13;1-3-4-7-5(2)6/h2-10,12-14,25H,1,11,15-17H2,(H,29,33)(H,30,34)(H,31,32);2-9,16H,10H2,1H3;1-3H,4-5,10-11H2,(H,12,13);3H,1,4H2,2H3.
What are the key properties of 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate?
3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate has a molecular weight of 1005.13 g/mol, XLogP of 9.24, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(aminomethyl)benzoic acid;3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-[(prop-2-enoxycarbonylamino)methyl]benzoic acid;9H-fluoren-9-ylmethyl acetate;prop-2-enyl acetate is sourced from PubChem (CID 91271557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).