methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate

C14H25N3O6 — CID 143658864

IUPACmethyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
SMILESCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C14H25N3O6/c1-6-9(12(20)15-8-11(19)22-5)17-10(18)7-16-13(21)23-14(2,3)4/h9H,6-8H2,1-5H3,(H,15,20)(H,16,21)(H,17,18)/t9-/m0/s1
InChIKeyPUHHPYUDBBAREM-VIFPVBQESA-N
MW331.37 g/mol
LogP-0.30
Rot. Bonds7

About methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate

methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate (PubChem CID 143658864) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
PubChem CID143658864
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Namemethyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
SMILESCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C14H25N3O6/c1-6-9(12(20)15-8-11(19)22-5)17-10(18)7-16-13(21)23-14(2,3)4/h9H,6-8H2,1-5H3,(H,15,20)(H,16,21)(H,17,18)/t9-/m0/s1
InChIKeyPUHHPYUDBBAREM-VIFPVBQESA-N
XLogP-0.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate (CID 143658864) is methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate is CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate?
The InChIKey is PUHHPYUDBBAREM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H25N3O6/c1-6-9(12(20)15-8-11(19)22-5)17-10(18)7-16-13(21)23-14(2,3)4/h9H,6-8H2,1-5H3,(H,15,20)(H,16,21)(H,17,18)/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate has a molecular weight of 331.37 g/mol, XLogP of -0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate is sourced from PubChem (CID 143658864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).