(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid

C30H32N2O8 — CID 56975817

IUPAC(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid
SMILESCOc1cc(OC)c(CN(C(=O)OCc2cccc3c2Cc2ccccc2-3)[C@@H](CCC(N)=O)C(=O)O)c(OC)c1
InChIInChI=1S/C30H32N2O8/c1-37-20-14-26(38-2)24(27(15-20)39-3)16-32(25(29(34)35)11-12-28(31)33)30(36)40-17-19-8-6-10-22-21-9-5-4-7-18(21)13-23(19)22/h4-10,14-15,25H,11-13,16-17H2,1-3H3,(H2,31,33)(H,34,35)/t25-/m0/s1
InChIKeyFIUHBSKYRNRVGU-VWLOTQADSA-N
MW548.59 g/mol
LogP4.14
Rot. Bonds12

About (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid (PubChem CID 56975817) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid
PubChem CID56975817
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid
SMILESCOc1cc(OC)c(CN(C(=O)OCc2cccc3c2Cc2ccccc2-3)[C@@H](CCC(N)=O)C(=O)O)c(OC)c1
InChIInChI=1S/C30H32N2O8/c1-37-20-14-26(38-2)24(27(15-20)39-3)16-32(25(29(34)35)11-12-28(31)33)30(36)40-17-19-8-6-10-22-21-9-5-4-7-18(21)13-23(19)22/h4-10,14-15,25H,11-13,16-17H2,1-3H3,(H2,31,33)(H,34,35)/t25-/m0/s1
InChIKeyFIUHBSKYRNRVGU-VWLOTQADSA-N
XLogP4.14
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid (CID 56975817) is (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid is COc1cc(OC)c(CN(C(=O)OCc2cccc3c2Cc2ccccc2-3)[C@@H](CCC(N)=O)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid?
The InChIKey is FIUHBSKYRNRVGU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-37-20-14-26(38-2)24(27(15-20)39-3)16-32(25(29(34)35)11-12-28(31)33)30(36)40-17-19-8-6-10-22-21-9-5-4-7-18(21)13-23(19)22/h4-10,14-15,25H,11-13,16-17H2,1-3H3,(H2,31,33)(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid has a molecular weight of 548.59 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56975817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).