tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

C17H32N2O5 — CID 164675732

IUPACtert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-10(2)12(19-15(22)24-17(7,8)9)13(20)18-11(3)14(21)23-16(4,5)6/h10-12H,1-9H3,(H,18,20)(H,19,22)/t11-,12-/m0/s1
InChIKeyVXRGIDNYUCFRDC-RYUDHWBXSA-N
MW344.45 g/mol
LogP2.38
Rot. Bonds5

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

tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (PubChem CID 164675732) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
PubChem CID164675732
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nametert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-10(2)12(19-15(22)24-17(7,8)9)13(20)18-11(3)14(21)23-16(4,5)6/h10-12H,1-9H3,(H,18,20)(H,19,22)/t11-,12-/m0/s1
InChIKeyVXRGIDNYUCFRDC-RYUDHWBXSA-N
XLogP2.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.38
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-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (CID 164675732) is tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The InChIKey is VXRGIDNYUCFRDC-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-10(2)12(19-15(22)24-17(7,8)9)13(20)18-11(3)14(21)23-16(4,5)6/h10-12H,1-9H3,(H,18,20)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate has a molecular weight of 344.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 164675732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).