methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate

C26H23ClN2O5 — CID 175433013

IUPACmethyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C26H23ClN2O5/c1-15(24(30)29-16-11-12-21(23(27)13-16)25(31)33-2)28-26(32)34-14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-13,15,22H,14H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyZKAACUDBPJAZCK-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.99
Rot. Bonds6

About methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate

methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate (PubChem CID 175433013) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
PubChem CID175433013
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Namemethyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C26H23ClN2O5/c1-15(24(30)29-16-11-12-21(23(27)13-16)25(31)33-2)28-26(32)34-14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-13,15,22H,14H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyZKAACUDBPJAZCK-UHFFFAOYSA-N
XLogP4.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate?
The IUPAC name of methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate (CID 175433013) is methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate?
The InChIKey is ZKAACUDBPJAZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15(24(30)29-16-11-12-21(23(27)13-16)25(31)33-2)28-26(32)34-14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-13,15,22H,14H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate?
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate has a molecular weight of 478.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate is sourced from PubChem (CID 175433013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).