(2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C25H19NO5 — CID 167995343

IUPAC(2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@@H](C(=O)O)c1cc2ccccc2o1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19NO5/c27-24(28)23(22-13-15-7-1-6-12-21(15)31-22)26-25(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-13,20,23H,14H2,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKeyXJEZEPLVMNHSMX-HSZRJFAPSA-N
MW413.43 g/mol
LogP5.10
Rot. Bonds5

About (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

(2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 167995343) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID167995343
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name(2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@@H](C(=O)O)c1cc2ccccc2o1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19NO5/c27-24(28)23(22-13-15-7-1-6-12-21(15)31-22)26-25(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-13,20,23H,14H2,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKeyXJEZEPLVMNHSMX-HSZRJFAPSA-N
XLogP5.10
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(furan-2-yl)acetic acid
CID 5047789
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylacetic acid
CID 51441106
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
2-(2,6-difluoro-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 167727046
2-[3-(difluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103841374
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
2-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663760
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441004
2-(3-bromo-5-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439898

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 167995343) is (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is O=C(N[C@@H](C(=O)O)c1cc2ccccc2o1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is XJEZEPLVMNHSMX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19NO5/c27-24(28)23(22-13-15-7-1-6-12-21(15)31-22)26-25(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-13,20,23H,14H2,(H,26,29)(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 413.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzofuran-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 167995343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).