[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate

C35H48N2O8 — CID 172505997

IUPAC[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
SMILESCCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)C([C@@H](C)CC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H48N2O8/c1-9-11-20-42-31(38)29(36-33(40)45-35(5,6)7)23(4)44-32(39)30(22(3)10-2)37(8)34(41)43-21-28-26-18-14-12-16-24(26)25-17-13-15-19-27(25)28/h12-19,22-23,28-30H,9-11,20-21H2,1-8H3,(H,36,40)/t22-,23+,29+,30?/m0/s1
InChIKeyHHSYPPGGLUZUCH-TYZRKYANSA-N
MW624.77 g/mol
LogP6.45
Rot. Bonds13

About [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate

[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate (PubChem CID 172505997) has the molecular formula C35H48N2O8 and a molecular weight of 624.77 g/mol. Its IUPAC name is [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
PubChem CID172505997
Molecular FormulaC35H48N2O8
Molecular Weight624.77 g/mol
Exact Mass624.34
IUPAC Name[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
SMILESCCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)C([C@@H](C)CC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H48N2O8/c1-9-11-20-42-31(38)29(36-33(40)45-35(5,6)7)23(4)44-32(39)30(22(3)10-2)37(8)34(41)43-21-28-26-18-14-12-16-24(26)25-17-13-15-19-27(25)28/h12-19,22-23,28-30H,9-11,20-21H2,1-8H3,(H,36,40)/t22-,23+,29+,30?/m0/s1
InChIKeyHHSYPPGGLUZUCH-TYZRKYANSA-N
XLogP6.45
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 172505978
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate
CID 121322354
butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate
CID 121322355
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 16663743
tert-butyl (2R,3R)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
CID 135034150
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?
The IUPAC name of [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate (CID 172505997) is [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate.
What is the SMILES notation for [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?
The canonical SMILES for [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate is CCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)C([C@@H](C)CC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?
The InChIKey is HHSYPPGGLUZUCH-TYZRKYANSA-N. The full InChI is InChI=1S/C35H48N2O8/c1-9-11-20-42-31(38)29(36-33(40)45-35(5,6)7)23(4)44-32(39)30(22(3)10-2)37(8)34(41)43-21-28-26-18-14-12-16-24(26)25-17-13-15-19-27(25)28/h12-19,22-23,28-30H,9-11,20-21H2,1-8H3,(H,36,40)/t22-,23+,29+,30?/m0/s1.
What are the key properties of [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?
[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate has a molecular weight of 624.77 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate is sourced from PubChem (CID 172505997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).