3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid

C30H32N2O5S — CID 165457398

IUPAC3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C30H32N2O5S/c1-38-18-16-27(29(35)32(17-15-28(33)34)19-21-9-3-2-4-10-21)31-30(36)37-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,26-27H,15-20H2,1H3,(H,31,36)(H,33,34)
InChIKeyWLRWAEAZHUUDHJ-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.15
Rot. Bonds12

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

3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 165457398) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID165457398
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Name3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C30H32N2O5S/c1-38-18-16-27(29(35)32(17-15-28(33)34)19-21-9-3-2-4-10-21)31-30(36)37-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,26-27H,15-20H2,1H3,(H,31,36)(H,33,34)
InChIKeyWLRWAEAZHUUDHJ-UHFFFAOYSA-N
XLogP5.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate
CID 155933486
tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
CID 59693752
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557
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
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
CID 165448098
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 165457398) is 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is WLRWAEAZHUUDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-38-18-16-27(29(35)32(17-15-28(33)34)19-21-9-3-2-4-10-21)31-30(36)37-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,26-27H,15-20H2,1H3,(H,31,36)(H,33,34).
What are the key properties of 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid?
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 532.66 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 165457398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).