methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

C16H30N2O5 — CID 13386190

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C16H30N2O5/c1-9(2)11(18-15(21)23-16(5,6)7)13(19)17-12(10(3)4)14(20)22-8/h9-12H,1-8H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1
InChIKeyTZQHLJIYCPEEPF-RYUDHWBXSA-N
MW330.43 g/mol
LogP1.85
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (PubChem CID 13386190) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
PubChem CID13386190
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C16H30N2O5/c1-9(2)11(18-15(21)23-16(5,6)7)13(19)17-12(10(3)4)14(20)22-8/h9-12H,1-8H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1
InChIKeyTZQHLJIYCPEEPF-RYUDHWBXSA-N
XLogP1.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (CID 13386190) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The InChIKey is TZQHLJIYCPEEPF-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-9(2)11(18-15(21)23-16(5,6)7)13(19)17-12(10(3)4)14(20)22-8/h9-12H,1-8H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate has a molecular weight of 330.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is sourced from PubChem (CID 13386190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).