(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid

C26H28N2O5 — CID 178191825

IUPAC(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C26H28N2O5/c1-15(23(29)30)28(2)24(31)26-12-16(26)11-17(13-26)27-25(32)33-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22H,11-14H2,1-2H3,(H,27,32)(H,29,30)/t15-,16-,17+,26+/m0/s1
InChIKeyHWWYDKMHCPJRAB-OKVDXRNQSA-N
MW448.52 g/mol
LogP3.63
Rot. Bonds6

About (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid

(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid (PubChem CID 178191825) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid
PubChem CID178191825
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C26H28N2O5/c1-15(23(29)30)28(2)24(31)26-12-16(26)11-17(13-26)27-25(32)33-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22H,11-14H2,1-2H3,(H,27,32)(H,29,30)/t15-,16-,17+,26+/m0/s1
InChIKeyHWWYDKMHCPJRAB-OKVDXRNQSA-N
XLogP3.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid with MolForge

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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]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
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
(1R,3R,5R)-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 178192576
3-[1-[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]azetidin-3-yl]propanoic acid
CID 178202494
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178191178
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid (CID 178191825) is (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2.
What is the InChIKey of (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid?
The InChIKey is HWWYDKMHCPJRAB-OKVDXRNQSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15(23(29)30)28(2)24(31)26-12-16(26)11-17(13-26)27-25(32)33-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22H,11-14H2,1-2H3,(H,27,32)(H,29,30)/t15-,16-,17+,26+/m0/s1.
What are the key properties of (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid?
(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 178191825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).