(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid

C25H29NO8 — CID 67935182

IUPAC(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid
SMILESCOC(C)OC(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29NO8/c1-15(31-3)33-16(2)34-24(29)22(12-13-23(27)28)26-25(30)32-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21-22H,12-14H2,1-3H3,(H,26,30)(H,27,28)/t15?,16?,22-/m0/s1
InChIKeyYVIGSURZKHNEPS-LGHDPPOTSA-N
MW471.51 g/mol
LogP3.66
Rot. Bonds11

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid (PubChem CID 67935182) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid
PubChem CID67935182
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid
SMILESCOC(C)OC(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29NO8/c1-15(31-3)33-16(2)34-24(29)22(12-13-23(27)28)26-25(30)32-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21-22H,12-14H2,1-3H3,(H,26,30)(H,27,28)/t15?,16?,22-/m0/s1
InChIKeyYVIGSURZKHNEPS-LGHDPPOTSA-N
XLogP3.66
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
(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
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 67332837
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid (CID 67935182) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid is COC(C)OC(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid?
The InChIKey is YVIGSURZKHNEPS-LGHDPPOTSA-N. The full InChI is InChI=1S/C25H29NO8/c1-15(31-3)33-16(2)34-24(29)22(12-13-23(27)28)26-25(30)32-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21-22H,12-14H2,1-3H3,(H,26,30)(H,27,28)/t15?,16?,22-/m0/s1.
What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid?
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid has a molecular weight of 471.51 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 67935182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).