(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate

C38H43N3O8 — CID 66632265

IUPAC(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate
SMILESCCCC[C@H](N)C(=O)O.COc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OC)c1
InChIInChI=1S/C32H30N2O6.C6H13NO2/c1-37-23-15-16-24(30(17-23)38-2)21-11-13-22(14-12-21)39-19-31(35)34(20-33)32(36)40-18-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29;1-2-3-4-5(7)6(8)9/h3-17,29H,18-20,33H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1
InChIKeyGYXICSRGIUHQOL-ZSCHJXSPSA-N
MW669.78 g/mol
LogP6.03
Rot. Bonds13

About (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate

(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate (PubChem CID 66632265) has the molecular formula C38H43N3O8 and a molecular weight of 669.78 g/mol. Its IUPAC name is (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate.

Molecular Properties

Compound Name(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate
PubChem CID66632265
Molecular FormulaC38H43N3O8
Molecular Weight669.78 g/mol
Exact Mass669.31
IUPAC Name(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate
SMILESCCCC[C@H](N)C(=O)O.COc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OC)c1
InChIInChI=1S/C32H30N2O6.C6H13NO2/c1-37-23-15-16-24(30(17-23)38-2)21-11-13-22(14-12-21)39-19-31(35)34(20-33)32(36)40-18-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29;1-2-3-4-5(7)6(8)9/h3-17,29H,18-20,33H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1
InChIKeyGYXICSRGIUHQOL-ZSCHJXSPSA-N
XLogP6.03
TPSA163.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
CID 70131125
2-amino-4-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 91199963
2,6-diamino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 74001834
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
CID 144717738
3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid
CID 154349552
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hept-3-enoic acid
CID 139211275
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate?
The IUPAC name of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate (CID 66632265) is (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate.
What is the SMILES notation for (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate?
The canonical SMILES for (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate is CCCC[C@H](N)C(=O)O.COc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OC)c1.
What is the InChIKey of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate?
The InChIKey is GYXICSRGIUHQOL-ZSCHJXSPSA-N. The full InChI is InChI=1S/C32H30N2O6.C6H13NO2/c1-37-23-15-16-24(30(17-23)38-2)21-11-13-22(14-12-21)39-19-31(35)34(20-33)32(36)40-18-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29;1-2-3-4-5(7)6(8)9/h3-17,29H,18-20,33H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate?
(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate has a molecular weight of 669.78 g/mol, XLogP of 6.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate is sourced from PubChem (CID 66632265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).