methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate

C16H19NO4 — CID 60816558

IUPACmethyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cccc(C#CCO)c1)C(C)C
InChIInChI=1S/C16H19NO4/c1-11(2)14(16(20)21-3)17-15(19)13-8-4-6-12(10-13)7-5-9-18/h4,6,8,10-11,14,18H,9H2,1-3H3,(H,17,19)
InChIKeyADNLHOREIRZXDR-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate

methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 60816558) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
PubChem CID60816558
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cccc(C#CCO)c1)C(C)C
InChIInChI=1S/C16H19NO4/c1-11(2)14(16(20)21-3)17-15(19)13-8-4-6-12(10-13)7-5-9-18/h4,6,8,10-11,14,18H,9H2,1-3H3,(H,17,19)
InChIKeyADNLHOREIRZXDR-UHFFFAOYSA-N
XLogP0.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.96
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

methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104764817
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
CID 91316314
ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate
CID 162429349
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
3-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64687881
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
CID 79976654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate (CID 60816558) is methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cccc(C#CCO)c1)C(C)C.
What is the InChIKey of methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is ADNLHOREIRZXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(2)14(16(20)21-3)17-15(19)13-8-4-6-12(10-13)7-5-9-18/h4,6,8,10-11,14,18H,9H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 60816558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).