benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

C22H27NO5 — CID 13384475

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(16-26-14-17-10-6-4-7-11-17)20(24)27-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGPPPVJZIRFVEMC-IBGZPJMESA-N
MW385.46 g/mol
LogP3.84
Rot. Bonds8

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (PubChem CID 13384475) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
PubChem CID13384475
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(16-26-14-17-10-6-4-7-11-17)20(24)27-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGPPPVJZIRFVEMC-IBGZPJMESA-N
XLogP3.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (CID 13384475) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The InChIKey is GPPPVJZIRFVEMC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-19(16-26-14-17-10-6-4-7-11-17)20(24)27-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate has a molecular weight of 385.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 13384475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).