tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

C21H32N2O5 — CID 71450442

IUPACtert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-20(2,3)27-17(24)14-23(7)18(25)16(13-15-11-9-8-10-12-15)22-19(26)28-21(4,5)6/h8-12,16H,13-14H2,1-7H3,(H,22,26)/t16-/m0/s1
InChIKeyIFQIIRLRWAAFNW-INIZCTEOSA-N
MW392.50 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (PubChem CID 71450442) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
PubChem CID71450442
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-20(2,3)27-17(24)14-23(7)18(25)16(13-15-11-9-8-10-12-15)22-19(26)28-21(4,5)6/h8-12,16H,13-14H2,1-7H3,(H,22,26)/t16-/m0/s1
InChIKeyIFQIIRLRWAAFNW-INIZCTEOSA-N
XLogP2.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (CID 71450442) is tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is CN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is IFQIIRLRWAAFNW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-20(2,3)27-17(24)14-23(7)18(25)16(13-15-11-9-8-10-12-15)22-19(26)28-21(4,5)6/h8-12,16H,13-14H2,1-7H3,(H,22,26)/t16-/m0/s1.
What are the key properties of tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?
tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 392.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 71450442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).