tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate

C12H23NO4 — CID 81003909

IUPACtert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
SMILESCOCCCC(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(11(15)17-12(2,3)4)13-10(14)7-6-8-16-5/h9H,6-8H2,1-5H3,(H,13,14)/t9-/m1/s1
InChIKeyKPFVOFJBMDTREG-SECBINFHSA-N
MW245.32 g/mol
LogP1.26
Rot. Bonds6

About tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate

tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate (PubChem CID 81003909) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
PubChem CID81003909
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
SMILESCOCCCC(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9(11(15)17-12(2,3)4)13-10(14)7-6-8-16-5/h9H,6-8H2,1-5H3,(H,13,14)/t9-/m1/s1
InChIKeyKPFVOFJBMDTREG-SECBINFHSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate
CID 113349823
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate
CID 130342884
tert-butyl (2R)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 80998758
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxybutanamide
CID 81487568
tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
CID 157455298
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
CID 104982280
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methoxybutanamide
CID 106357033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate?
The IUPAC name of tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate (CID 81003909) is tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate is COCCCC(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate?
The InChIKey is KPFVOFJBMDTREG-SECBINFHSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(11(15)17-12(2,3)4)13-10(14)7-6-8-16-5/h9H,6-8H2,1-5H3,(H,13,14)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate?
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate has a molecular weight of 245.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate is sourced from PubChem (CID 81003909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).