methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate

C30H34N2O4 — CID 142664897

IUPACmethyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate
SMILESCC[C@H](C)[C@H](N)CN(Cc1ccc(C(=O)OC)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H34N2O4/c1-4-20(2)28(31)18-32(17-21-13-15-22(16-14-21)29(33)35-3)30(34)36-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-16,20,27-28H,4,17-19,31H2,1-3H3/t20-,28+/m0/s1
InChIKeyMNXBMJQANCNION-WTYVLRPYSA-N
MW486.61 g/mol
LogP5.60
Rot. Bonds9

About methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate

methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate (PubChem CID 142664897) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate
PubChem CID142664897
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Namemethyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate
SMILESCC[C@H](C)[C@H](N)CN(Cc1ccc(C(=O)OC)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H34N2O4/c1-4-20(2)28(31)18-32(17-21-13-15-22(16-14-21)29(33)35-3)30(34)36-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-16,20,27-28H,4,17-19,31H2,1-3H3/t20-,28+/m0/s1
InChIKeyMNXBMJQANCNION-WTYVLRPYSA-N
XLogP5.60
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
CID 67558158
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
CID 102121065
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
N-[2-(4-aminophenyl)ethyl]-N-[(4-aminophenyl)methyl]acetamide;9H-fluoren-9-ylmethyl N-[2-(4-aminophenyl)ethyl]-N-[(4-aminophenyl)methyl]carbamate
CID 162190536
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
CID 69351608
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate (CID 142664897) is methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate is CC[C@H](C)[C@H](N)CN(Cc1ccc(C(=O)OC)cc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate?
The InChIKey is MNXBMJQANCNION-WTYVLRPYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-4-20(2)28(31)18-32(17-21-13-15-22(16-14-21)29(33)35-3)30(34)36-19-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-16,20,27-28H,4,17-19,31H2,1-3H3/t20-,28+/m0/s1.
What are the key properties of methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate?
methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate has a molecular weight of 486.61 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S,3S)-2-amino-3-methylpentyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]methyl]benzoate is sourced from PubChem (CID 142664897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).