tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate

C20H30N2O5 — CID 15288273

IUPACtert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)15(12-14-10-8-7-9-11-14)22-16(23)13-21-18(25)27-20(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyWXXKALDZZVAKHW-HNNXBMFYSA-N
MW378.47 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 15288273) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID15288273
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nametert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)15(12-14-10-8-7-9-11-14)22-16(23)13-21-18(25)27-20(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyWXXKALDZZVAKHW-HNNXBMFYSA-N
XLogP2.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate (CID 15288273) is tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is WXXKALDZZVAKHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)15(12-14-10-8-7-9-11-14)22-16(23)13-21-18(25)27-20(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,25)(H,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 378.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15288273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).