(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid

C27H24F2N2O5 — CID 67335091

IUPAC(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)N(Cc1cc(F)cc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24F2N2O5/c28-17-11-16(12-18(29)13-17)14-31(24(26(30)34)9-10-25(32)33)27(35)36-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,11-13,23-24H,9-10,14-15H2,(H2,30,34)(H,32,33)/t24-/m0/s1
InChIKeyFNTXCFJTSSAPMI-DEOSSOPVSA-N
MW494.49 g/mol
LogP4.43
Rot. Bonds9

About (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid

(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid (PubChem CID 67335091) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid
PubChem CID67335091
Molecular FormulaC27H24F2N2O5
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)N(Cc1cc(F)cc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24F2N2O5/c28-17-11-16(12-18(29)13-17)14-31(24(26(30)34)9-10-25(32)33)27(35)36-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,11-13,23-24H,9-10,14-15H2,(H2,30,34)(H,32,33)/t24-/m0/s1
InChIKeyFNTXCFJTSSAPMI-DEOSSOPVSA-N
XLogP4.43
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
CID 165469984
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
CID 54036337
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 129031092
5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 104928598
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 177277665
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid (CID 67335091) is (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)N(Cc1cc(F)cc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid?
The InChIKey is FNTXCFJTSSAPMI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24F2N2O5/c28-17-11-16(12-18(29)13-17)14-31(24(26(30)34)9-10-25(32)33)27(35)36-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,11-13,23-24H,9-10,14-15H2,(H2,30,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid has a molecular weight of 494.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 67335091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).