2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid

C25H30N2O6S — CID 165448098

IUPAC2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
SMILESCOC(C)C(NC(=O)[C@@H](CCSC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H30N2O6S/c1-15(32-2)22(24(29)30)27-23(28)21(12-13-34-3)26-25(31)33-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22H,12-14H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t15?,21-,22?/m1/s1
InChIKeyPTOIEOSYWBWWNF-RITMXGJUSA-N
MW486.59 g/mol
LogP3.25
Rot. Bonds11

About 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid

2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid (PubChem CID 165448098) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
PubChem CID165448098
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
SMILESCOC(C)C(NC(=O)[C@@H](CCSC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H30N2O6S/c1-15(32-2)22(24(29)30)27-23(28)21(12-13-34-3)26-25(31)33-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22H,12-14H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t15?,21-,22?/m1/s1
InChIKeyPTOIEOSYWBWWNF-RITMXGJUSA-N
XLogP3.25
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175802938
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 99692460
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxysulfanyloxybutanoic acid
CID 175695247
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 14655135
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid (CID 165448098) is 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid is COC(C)C(NC(=O)[C@@H](CCSC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid?
The InChIKey is PTOIEOSYWBWWNF-RITMXGJUSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-15(32-2)22(24(29)30)27-23(28)21(12-13-34-3)26-25(31)33-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22H,12-14H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t15?,21-,22?/m1/s1.
What are the key properties of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid?
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid has a molecular weight of 486.59 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 165448098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).