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

C27H26N2O5 — CID 178192798

IUPAC2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C27H26N2O5/c1-2-11-29(15-24(30)31)25(32)27-13-17(27)12-18(14-27)28-26(33)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h1,3-10,17-18,23H,11-16H2,(H,28,33)(H,30,31)/t17-,18+,27+/m0/s1
InChIKeyQUABHTGAPXNPDI-HQWTYURQSA-N
MW458.51 g/mol
LogP3.24
Rot. Bonds7

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

2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 178192798) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID178192798
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C27H26N2O5/c1-2-11-29(15-24(30)31)25(32)27-13-17(27)12-18(14-27)28-26(33)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h1,3-10,17-18,23H,11-16H2,(H,28,33)(H,30,31)/t17-,18+,27+/m0/s1
InChIKeyQUABHTGAPXNPDI-HQWTYURQSA-N
XLogP3.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid
CID 178193254
(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid
CID 178191825
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-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid
CID 178199011
3-[1-[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]azetidin-3-yl]propanoic acid
CID 178202494
2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid
CID 165495249
(1R,3R,5R)-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 178192576
(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]-3-methoxypropanoic acid
CID 178193627
2-[ethyl-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutyl]acetyl]amino]acetic acid
CID 165494795
2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]-propylamino]acetic acid
CID 178198227
6-(9H-fluoren-9-ylmethoxycarbonylamino)spiro[2.5]octane-2-carboxylic acid
CID 165466142

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]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid (CID 178192798) is 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(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]-prop-2-ynylamino]acetic acid?
The InChIKey is QUABHTGAPXNPDI-HQWTYURQSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-11-29(15-24(30)31)25(32)27-13-17(27)12-18(14-27)28-26(33)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h1,3-10,17-18,23H,11-16H2,(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]-prop-2-ynylamino]acetic acid?
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.24, 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]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 178192798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).