methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C12H23NO4 — CID 10879384

IUPACmethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1
InChIKeyQSEVMIMUBKMNOU-VIFPVBQESA-N
MW245.32 g/mol
LogP2.10
Rot. Bonds4

About methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10879384) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID10879384
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1
InChIKeyQSEVMIMUBKMNOU-VIFPVBQESA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10879384) is methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is QSEVMIMUBKMNOU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 245.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10879384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).