methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate

C13H13NO4 — CID 123386336

IUPACmethyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
SMILESC#Cc1ccc(C(=O)NC(CO)C(=O)OC)cc1
InChIInChI=1S/C13H13NO4/c1-3-9-4-6-10(7-5-9)12(16)14-11(8-15)13(17)18-2/h1,4-7,11,15H,8H2,2H3,(H,14,16)
InChIKeyKHYVQSSKEFGOTN-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.07
Rot. Bonds4

About methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate

methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate (PubChem CID 123386336) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
PubChem CID123386336
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
SMILESC#Cc1ccc(C(=O)NC(CO)C(=O)OC)cc1
InChIInChI=1S/C13H13NO4/c1-3-9-4-6-10(7-5-9)12(16)14-11(8-15)13(17)18-2/h1,4-7,11,15H,8H2,2H3,(H,14,16)
InChIKeyKHYVQSSKEFGOTN-UHFFFAOYSA-N
XLogP-0.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate (CID 123386336) is methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate is C#Cc1ccc(C(=O)NC(CO)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate?
The InChIKey is KHYVQSSKEFGOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-9-4-6-10(7-5-9)12(16)14-11(8-15)13(17)18-2/h1,4-7,11,15H,8H2,2H3,(H,14,16).
What are the key properties of methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate?
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate has a molecular weight of 247.25 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 123386336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).