methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate

C8H11NO3 — CID 124583347

IUPACmethyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
SMILESC#CCNC(=O)[C@@H](C)C(=O)OC
InChIInChI=1S/C8H11NO3/c1-4-5-9-7(10)6(2)8(11)12-3/h1,6H,5H2,2-3H3,(H,9,10)/t6-/m1/s1
InChIKeyLJPXXKAIOPSZEM-ZCFIWIBFSA-N
MW169.18 g/mol
LogP-0.46
Rot. Bonds3

About methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate

methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate (PubChem CID 124583347) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
PubChem CID124583347
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate
SMILESC#CCNC(=O)[C@@H](C)C(=O)OC
InChIInChI=1S/C8H11NO3/c1-4-5-9-7(10)6(2)8(11)12-3/h1,6H,5H2,2-3H3,(H,9,10)/t6-/m1/s1
InChIKeyLJPXXKAIOPSZEM-ZCFIWIBFSA-N
XLogP-0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methoxyamino)-N-prop-2-ynylpropanamide
CID 60721257
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
CID 174812403
2-(2-aminoethoxy)-N-prop-2-ynylpropanamide
CID 62342840
2,4-dimethyl-N'-prop-2-ynylpentanediamide
CID 153419083
2-(3-aminopropoxy)-N-prop-2-ynylpropanamide
CID 62343650
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955
2-(2-aminoethylamino)-N-prop-2-ynylpropanamide
CID 62140900
[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl] propanoate
CID 102519243
tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate
CID 87278787
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate (CID 124583347) is methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate is C#CCNC(=O)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate?
The InChIKey is LJPXXKAIOPSZEM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4-5-9-7(10)6(2)8(11)12-3/h1,6H,5H2,2-3H3,(H,9,10)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate?
methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate has a molecular weight of 169.18 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-oxo-3-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 124583347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).