trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid

C25H28N2O6 — CID 178193669

IUPACtrans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCO[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C25H28N2O6/c1-14(32-2)22(23(28)26-12-15-11-20(15)24(29)30)27-25(31)33-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,14-15,20-22H,11-13H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t14-,15-,20-,22+/m1/s1
InChIKeyFTUHRBQTLXDZDW-JDNRESRGSA-N
MW452.51 g/mol
LogP2.77
Rot. Bonds9

About trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178193669) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID178193669
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Nametrans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCO[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C25H28N2O6/c1-14(32-2)22(23(28)26-12-15-11-20(15)24(29)30)27-25(31)33-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,14-15,20-22H,11-13H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t14-,15-,20-,22+/m1/s1
InChIKeyFTUHRBQTLXDZDW-JDNRESRGSA-N
XLogP2.77
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178193456
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178195647
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
(2R,4R)-1-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178202924
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178194991
trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178198857
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 165456115
(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192701

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178193669) is trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid is CO[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FTUHRBQTLXDZDW-JDNRESRGSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-14(32-2)22(23(28)26-12-15-11-20(15)24(29)30)27-25(31)33-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,14-15,20-22H,11-13H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t14-,15-,20-,22+/m1/s1.
What are the key properties of trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178193669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).