(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid

C27H25NO6 — CID 10049854

IUPAC(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25NO6/c29-25(30)15-14-24(26(31)33-16-18-8-2-1-3-9-18)28-27(32)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,30)/t24-/m0/s1
InChIKeyFMWLYDDRYGOYMY-DEOSSOPVSA-N
MW459.50 g/mol
LogP4.50
Rot. Bonds9

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 10049854) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID10049854
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25NO6/c29-25(30)15-14-24(26(31)33-16-18-8-2-1-3-9-18)28-27(32)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,30)/t24-/m0/s1
InChIKeyFMWLYDDRYGOYMY-DEOSSOPVSA-N
XLogP4.50
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
(2R)-2-amino-4-hydroxybutanoic acid;benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;ethane
CID 162022771
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
(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
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid
CID 67935182

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid (CID 10049854) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid is O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is FMWLYDDRYGOYMY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25NO6/c29-25(30)15-14-24(26(31)33-16-18-8-2-1-3-9-18)28-27(32)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,30)/t24-/m0/s1.
What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid?
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 10049854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).