2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid

C27H30N2O5 — CID 178193254

IUPAC2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C27H30N2O5/c1-16(2)29(14-24(30)31)25(32)27-12-17(27)11-18(13-27)28-26(33)34-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,11-15H2,1-2H3,(H,28,33)(H,30,31)/t17-,18+,27+/m0/s1
InChIKeySFGZHXYGKVXBPJ-HQWTYURQSA-N
MW462.55 g/mol
LogP4.02
Rot. Bonds7

About 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid

2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 178193254) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID178193254
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C27H30N2O5/c1-16(2)29(14-24(30)31)25(32)27-12-17(27)11-18(13-27)28-26(33)34-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,11-15H2,1-2H3,(H,28,33)(H,30,31)/t17-,18+,27+/m0/s1
InChIKeySFGZHXYGKVXBPJ-HQWTYURQSA-N
XLogP4.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]acetic acid
CID 178198494
(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid
CID 178191825
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 178192798
3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid
CID 178199011
(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]-3-methoxypropanoic acid
CID 178193627
cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178192652
3-[1-[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]azetidin-3-yl]propanoic acid
CID 178202494
(1R,3R,5R)-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 178192576
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
2-[ethyl-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutyl]acetyl]amino]acetic acid
CID 165494795
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid (CID 178193254) is 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2.
What is the InChIKey of 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is SFGZHXYGKVXBPJ-HQWTYURQSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(2)29(14-24(30)31)25(32)27-12-17(27)11-18(13-27)28-26(33)34-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,11-15H2,1-2H3,(H,28,33)(H,30,31)/t17-,18+,27+/m0/s1.
What are the key properties of 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid?
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 462.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 178193254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).