methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate

C14H28N2O4 — CID 16682446

IUPACmethyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCCCOC(C)C)C(=O)OC
InChIInChI=1S/C14H28N2O4/c1-6-11(4)12(13(17)19-5)16-14(18)15-8-7-9-20-10(2)3/h10-12H,6-9H2,1-5H3,(H2,15,16,18)/t11?,12-/m0/s1
InChIKeyMVWYTRVSJIPQJV-KIYNQFGBSA-N
MW288.39 g/mol
LogP1.69
Rot. Bonds9

About methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate

methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate (PubChem CID 16682446) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
PubChem CID16682446
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemethyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCCCOC(C)C)C(=O)OC
InChIInChI=1S/C14H28N2O4/c1-6-11(4)12(13(17)19-5)16-14(18)15-8-7-9-20-10(2)3/h10-12H,6-9H2,1-5H3,(H2,15,16,18)/t11?,12-/m0/s1
InChIKeyMVWYTRVSJIPQJV-KIYNQFGBSA-N
XLogP1.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate (CID 16682446) is methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate is CCC(C)[C@H](NC(=O)NCCCOC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate?
The InChIKey is MVWYTRVSJIPQJV-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-6-11(4)12(13(17)19-5)16-14(18)15-8-7-9-20-10(2)3/h10-12H,6-9H2,1-5H3,(H2,15,16,18)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate?
methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate has a molecular weight of 288.39 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate is sourced from PubChem (CID 16682446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).