methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate

C12H21N3O4 — CID 15166656

IUPACmethyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@H](C)N)CCC1
InChIInChI=1S/C12H21N3O4/c1-7(13)9(16)14-8(2)10(17)15-12(5-4-6-12)11(18)19-3/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)/t7-,8-/m0/s1
InChIKeyUWSKFSSJVGWHOI-YUMQZZPRSA-N
MW271.32 g/mol
LogP-0.95
Rot. Bonds5

About methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate

methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate (PubChem CID 15166656) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate
PubChem CID15166656
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Namemethyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@H](C)N)CCC1
InChIInChI=1S/C12H21N3O4/c1-7(13)9(16)14-8(2)10(17)15-12(5-4-6-12)11(18)19-3/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)/t7-,8-/m0/s1
InChIKeyUWSKFSSJVGWHOI-YUMQZZPRSA-N
XLogP-0.95
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate (CID 15166656) is methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate is COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@H](C)N)CCC1.
What is the InChIKey of methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate?
The InChIKey is UWSKFSSJVGWHOI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(13)9(16)14-8(2)10(17)15-12(5-4-6-12)11(18)19-3/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)/t7-,8-/m0/s1.
What are the key properties of methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate?
methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 15166656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).