tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C38H47N3O6S — CID 175959633

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C38H47N3O6S/c1-24(35(44)47-37(2,3)4)39-33(42)31(21-25-15-9-8-10-16-25)40-34(43)32(23-48-38(5,6)7)41-36(45)46-22-30-28-19-13-11-17-26(28)27-18-12-14-20-29(27)30/h8-20,24,30-32H,21-23H2,1-7H3,(H,39,42)(H,40,43)(H,41,45)/t24-,31-,32+/m0/s1
InChIKeyWOWGEHGVMOXNBS-JPBRBXQBSA-N
MW673.88 g/mol
LogP6.00
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 175959633) has the molecular formula C38H47N3O6S and a molecular weight of 673.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID175959633
Molecular FormulaC38H47N3O6S
Molecular Weight673.88 g/mol
Exact Mass673.32
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C38H47N3O6S/c1-24(35(44)47-37(2,3)4)39-33(42)31(21-25-15-9-8-10-16-25)40-34(43)32(23-48-38(5,6)7)41-36(45)46-22-30-28-19-13-11-17-26(28)27-18-12-14-20-29(27)30/h8-20,24,30-32H,21-23H2,1-7H3,(H,39,42)(H,40,43)(H,41,45)/t24-,31-,32+/m0/s1
InChIKeyWOWGEHGVMOXNBS-JPBRBXQBSA-N
XLogP6.00
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate with MolForge

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166789897
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175802938
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
9H-fluoren-9-ylmethyl N-[(2R)-3-tert-butylsulfanyl-1-fluoro-1-oxopropan-2-yl]carbamate
CID 15225631

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 175959633) is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is WOWGEHGVMOXNBS-JPBRBXQBSA-N. The full InChI is InChI=1S/C38H47N3O6S/c1-24(35(44)47-37(2,3)4)39-33(42)31(21-25-15-9-8-10-16-25)40-34(43)32(23-48-38(5,6)7)41-36(45)46-22-30-28-19-13-11-17-26(28)27-18-12-14-20-29(27)30/h8-20,24,30-32H,21-23H2,1-7H3,(H,39,42)(H,40,43)(H,41,45)/t24-,31-,32+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 673.88 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 175959633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).