benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C33H38N2O6 — CID 21074486

IUPACbenzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C33H38N2O6/c1-33(2,3)41-32(38)35(29(19-11-12-20-34)30(36)39-21-23-13-5-4-6-14-23)31(37)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22,34H2,1-3H3/t29-/m0/s1
InChIKeyIGGKIBXBKLYOBH-LJAQVGFWSA-N
MW558.68 g/mol
LogP6.41
Rot. Bonds10

About benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 21074486) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID21074486
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Namebenzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C33H38N2O6/c1-33(2,3)41-32(38)35(29(19-11-12-20-34)30(36)39-21-23-13-5-4-6-14-23)31(37)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22,34H2,1-3H3/t29-/m0/s1
InChIKeyIGGKIBXBKLYOBH-LJAQVGFWSA-N
XLogP6.41
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 101173540
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 177467226
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 162769971

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 21074486) is benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CC(C)(C)OC(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is IGGKIBXBKLYOBH-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-33(2,3)41-32(38)35(29(19-11-12-20-34)30(36)39-21-23-13-5-4-6-14-23)31(37)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22,34H2,1-3H3/t29-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 558.68 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 21074486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).