benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate

C31H34N2O5 — CID 100954368

IUPACbenzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34N2O5/c1-4-21(2)29(30(35)37-19-22-12-6-5-7-13-22)32-28(34)18-33(3)31(36)38-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-17,21,27,29H,4,18-20H2,1-3H3,(H,32,34)/t21-,29-/m0/s1
InChIKeyRNIXLPJHPJCIHM-LGGPFLRQSA-N
MW514.62 g/mol
LogP5.14
Rot. Bonds10

About benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate (PubChem CID 100954368) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate
PubChem CID100954368
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Namebenzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34N2O5/c1-4-21(2)29(30(35)37-19-22-12-6-5-7-13-22)32-28(34)18-33(3)31(36)38-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-17,21,27,29H,4,18-20H2,1-3H3,(H,32,34)/t21-,29-/m0/s1
InChIKeyRNIXLPJHPJCIHM-LGGPFLRQSA-N
XLogP5.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate with MolForge

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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
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
CID 69351608
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate (CID 100954368) is benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CN(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate?
The InChIKey is RNIXLPJHPJCIHM-LGGPFLRQSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-4-21(2)29(30(35)37-19-22-12-6-5-7-13-22)32-28(34)18-33(3)31(36)38-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-17,21,27,29H,4,18-20H2,1-3H3,(H,32,34)/t21-,29-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate?
benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate has a molecular weight of 514.62 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 100954368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).