methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate

C14H24N4O4 — CID 59640739

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(C)C)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O4/c1-9(2)18-8-10(16-17-18)7-11(12(19)21-6)15-13(20)22-14(3,4)5/h8-9,11H,7H2,1-6H3,(H,15,20)/t11-/m0/s1
InChIKeyXLKIMLXBDGJECK-NSHDSACASA-N
MW312.37 g/mol
LogP1.47
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate (PubChem CID 59640739) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate
PubChem CID59640739
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(C)C)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O4/c1-9(2)18-8-10(16-17-18)7-11(12(19)21-6)15-13(20)22-14(3,4)5/h8-9,11H,7H2,1-6H3,(H,15,20)/t11-/m0/s1
InChIKeyXLKIMLXBDGJECK-NSHDSACASA-N
XLogP1.47
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate (CID 59640739) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(C)C)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate?
The InChIKey is XLKIMLXBDGJECK-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N4O4/c1-9(2)18-8-10(16-17-18)7-11(12(19)21-6)15-13(20)22-14(3,4)5/h8-9,11H,7H2,1-6H3,(H,15,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate has a molecular weight of 312.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-yltriazol-4-yl)propanoate is sourced from PubChem (CID 59640739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).