(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate

C25H21FNO4- — CID 7010392

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate
SMILESO=C([O-])C[C@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/p-1/t18-/m0/s1
InChIKeyZZCLRFMQVCVNGD-SFHVURJKSA-M
MW418.44 g/mol
LogP3.42
Rot. Bonds7

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate (PubChem CID 7010392) has the molecular formula C25H21FNO4- and a molecular weight of 418.44 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate
PubChem CID7010392
Molecular FormulaC25H21FNO4-
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate
SMILESO=C([O-])C[C@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/p-1/t18-/m0/s1
InChIKeyZZCLRFMQVCVNGD-SFHVURJKSA-M
XLogP3.42
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)butanoate
CID 7009727
(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 118704941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
CID 155889976
CID 155889976
(3R)-4-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 7176369
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 104928598
9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 11091521
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
CID 162698814
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51340618
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-hydroxyphenyl)propanoate
CID 7023348

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate (CID 7010392) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate is O=C([O-])C[C@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate?
The InChIKey is ZZCLRFMQVCVNGD-SFHVURJKSA-M. The full InChI is InChI=1S/C25H22FNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/p-1/t18-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate has a molecular weight of 418.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate is sourced from PubChem (CID 7010392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).