(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

C34H33NO5 — CID 54084529

IUPAC(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H33NO5/c1-23(2)32(33(36)39-21-25-16-18-26(19-17-25)38-20-24-10-4-3-5-11-24)35-34(37)40-22-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h3-19,23,31-32H,20-22H2,1-2H3,(H,35,37)/t32-/m0/s1
InChIKeyMPMGYGZUBPDYDU-YTTGMZPUSA-N
MW535.64 g/mol
LogP6.87
Rot. Bonds10

About (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (PubChem CID 54084529) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
PubChem CID54084529
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H33NO5/c1-23(2)32(33(36)39-21-25-16-18-26(19-17-25)38-20-24-10-4-3-5-11-24)35-34(37)40-22-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h3-19,23,31-32H,20-22H2,1-2H3,(H,35,37)/t32-/m0/s1
InChIKeyMPMGYGZUBPDYDU-YTTGMZPUSA-N
XLogP6.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate
CID 134214563
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate
CID 134214569
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341767
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (CID 54084529) is (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The InChIKey is MPMGYGZUBPDYDU-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H33NO5/c1-23(2)32(33(36)39-21-25-16-18-26(19-17-25)38-20-24-10-4-3-5-11-24)35-34(37)40-22-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h3-19,23,31-32H,20-22H2,1-2H3,(H,35,37)/t32-/m0/s1.
What are the key properties of (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate has a molecular weight of 535.64 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 54084529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).