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

C40H47N3O8 — CID 70131124

IUPAC(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
SMILESCCCC[C@H](N)C(=O)O.CCOc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OCC)c1
InChIInChI=1S/C34H34N2O6.C6H13NO2/c1-3-39-25-17-18-26(32(19-25)40-4-2)23-13-15-24(16-14-23)41-21-33(37)36(22-35)34(38)42-20-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;1-2-3-4-5(7)6(8)9/h5-19,31H,3-4,20-22,35H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1
InChIKeyUWNNFIIVEPYOHS-ZSCHJXSPSA-N
MW697.83 g/mol
LogP6.81
Rot. Bonds15

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

(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate (PubChem CID 70131124) has the molecular formula C40H47N3O8 and a molecular weight of 697.83 g/mol. Its IUPAC name is (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate.

Molecular Properties

Compound Name(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
PubChem CID70131124
Molecular FormulaC40H47N3O8
Molecular Weight697.83 g/mol
Exact Mass697.34
IUPAC Name(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
SMILESCCCC[C@H](N)C(=O)O.CCOc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OCC)c1
InChIInChI=1S/C34H34N2O6.C6H13NO2/c1-3-39-25-17-18-26(32(19-25)40-4-2)23-13-15-24(16-14-23)41-21-33(37)36(22-35)34(38)42-20-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;1-2-3-4-5(7)6(8)9/h5-19,31H,3-4,20-22,35H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1
InChIKeyUWNNFIIVEPYOHS-ZSCHJXSPSA-N
XLogP6.81
TPSA163.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 56.81
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
The IUPAC name of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate (CID 70131124) is (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate.
What is the SMILES notation for (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
The canonical SMILES for (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate is CCCC[C@H](N)C(=O)O.CCOc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OCC)c1.
What is the InChIKey of (2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
The InChIKey is UWNNFIIVEPYOHS-ZSCHJXSPSA-N. The full InChI is InChI=1S/C34H34N2O6.C6H13NO2/c1-3-39-25-17-18-26(32(19-25)40-4-2)23-13-15-24(16-14-23)41-21-33(37)36(22-35)34(38)42-20-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;1-2-3-4-5(7)6(8)9/h5-19,31H,3-4,20-22,35H2,1-2H3;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-diethoxyphenyl)phenoxy]acetyl]carbamate?
(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate has a molecular weight of 697.83 g/mol, XLogP of 6.81, 15 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-diethoxyphenyl)phenoxy]acetyl]carbamate is sourced from PubChem (CID 70131124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).