(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid

C26H25NO5 — CID 7014947

IUPAC(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C26H25NO5/c1-31-19-12-10-17(11-13-19)14-18(25(28)29)15-27-26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,18,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKeyMXXOXLANWBNXFB-GOSISDBHSA-N
MW431.49 g/mol
LogP4.48
Rot. Bonds8

About (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid

(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 7014947) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
PubChem CID7014947
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C26H25NO5/c1-31-19-12-10-17(11-13-19)14-18(25(28)29)15-27-26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,18,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKeyMXXOXLANWBNXFB-GOSISDBHSA-N
XLogP4.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 170899360
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 155487047
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 165471628
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10532415
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 2762365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid (CID 7014947) is (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is MXXOXLANWBNXFB-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25NO5/c1-31-19-12-10-17(11-13-19)14-18(25(28)29)15-27-26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,18,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid?
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 7014947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).