(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21F2NO4 — CID 103840536

IUPAC(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)F)cc1
InChIInChI=1S/C25H21F2NO4/c26-24(27)16-11-9-15(10-12-16)22(13-23(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,24H,13-14H2,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyJJTCVGMCGHNRMJ-QFIPXVFZSA-N
MW437.44 g/mol
LogP5.68
Rot. Bonds7

About (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103840536) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103840536
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)F)cc1
InChIInChI=1S/C25H21F2NO4/c26-24(27)16-11-9-15(10-12-16)22(13-23(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,24H,13-14H2,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyJJTCVGMCGHNRMJ-QFIPXVFZSA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394
(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103840536) is (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)F)cc1.
What is the InChIKey of (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JJTCVGMCGHNRMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-24(27)16-11-9-15(10-12-16)22(13-23(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,24H,13-14H2,(H,28,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 437.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103840536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).