benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate

C33H38N2O5 — CID 100954365

IUPACbenzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H38N2O5/c1-21(2)18-29(31(36)35-30(22(3)4)32(37)39-19-23-12-6-5-7-13-23)34-33(38)40-20-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,21-22,28-30H,18-20H2,1-4H3,(H,34,38)(H,35,36)/t29-,30-/m0/s1
InChIKeyRPIFACIGFTTXAI-KYJUHHDHSA-N
MW542.68 g/mol
LogP5.82
Rot. Bonds11

About benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 100954365) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID100954365
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Namebenzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H38N2O5/c1-21(2)18-29(31(36)35-30(22(3)4)32(37)39-19-23-12-6-5-7-13-23)34-33(38)40-20-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,21-22,28-30H,18-20H2,1-4H3,(H,34,38)(H,35,36)/t29-,30-/m0/s1
InChIKeyRPIFACIGFTTXAI-KYJUHHDHSA-N
XLogP5.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[(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
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 101475543
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
CID 132532266
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate (CID 100954365) is benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is RPIFACIGFTTXAI-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-21(2)18-29(31(36)35-30(22(3)4)32(37)39-19-23-12-6-5-7-13-23)34-33(38)40-20-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,21-22,28-30H,18-20H2,1-4H3,(H,34,38)(H,35,36)/t29-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 542.68 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 100954365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).