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

C27H32N2O5 — CID 178194990

IUPACtrans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O5/c1-3-27(4-2,25(32)28-14-17-13-22(17)24(30)31)16-29-26(33)34-15-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,22-23H,3-4,13-16H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t17-,22-/m1/s1
InChIKeyFLYFWQKYNQIVHF-VGOFRKELSA-N
MW464.56 g/mol
LogP4.17
Rot. Bonds10

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

trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178194990) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID178194990
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametrans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O5/c1-3-27(4-2,25(32)28-14-17-13-22(17)24(30)31)16-29-26(33)34-15-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,22-23H,3-4,13-16H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t17-,22-/m1/s1
InChIKeyFLYFWQKYNQIVHF-VGOFRKELSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193521
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192312
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178193456

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178194990) is trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid is CCC(CC)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FLYFWQKYNQIVHF-VGOFRKELSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-3-27(4-2,25(32)28-14-17-13-22(17)24(30)31)16-29-26(33)34-15-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,22-23H,3-4,13-16H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t17-,22-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178194990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).