methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate

C16H17NO5 — CID 19877527

IUPACmethyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(O)Cc1ccc2ccccc2c1O
InChIInChI=1S/C16H17NO5/c1-22-15(19)9-8-14(18)17(21)10-12-7-6-11-4-2-3-5-13(11)16(12)20/h2-7,20-21H,8-10H2,1H3
InChIKeyKQYNZGKRGDLGDB-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.22
Rot. Bonds5

About methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate

methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate (PubChem CID 19877527) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate
PubChem CID19877527
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(O)Cc1ccc2ccccc2c1O
InChIInChI=1S/C16H17NO5/c1-22-15(19)9-8-14(18)17(21)10-12-7-6-11-4-2-3-5-13(11)16(12)20/h2-7,20-21H,8-10H2,1H3
InChIKeyKQYNZGKRGDLGDB-UHFFFAOYSA-N
XLogP2.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[hydroxy-[(1-methoxynaphthalen-2-yl)methyl]amino]-2-oxoethoxy]acetate
CID 19877612
methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
CID 82550382
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
tert-butyl 2-(1-hydroxynaphthalen-2-yl)acetate
CID 102111211
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
methyl 2-[2-[hydroxy-(1-hydroxynaphthalen-2-yl)amino]-2-oxoethyl]benzoate
CID 19877556
2-(1-hydroxynaphthalen-2-yl)acetamide;hydrochloride
CID 161067432
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 2-[3-[hydroxy-(1-hydroxynaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 15728708
2-[[bis(prop-2-enyl)amino]methyl]naphthalen-1-ol
CID 10354914
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
CID 174472012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate (CID 19877527) is methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N(O)Cc1ccc2ccccc2c1O.
What is the InChIKey of methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate?
The InChIKey is KQYNZGKRGDLGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-22-15(19)9-8-14(18)17(21)10-12-7-6-11-4-2-3-5-13(11)16(12)20/h2-7,20-21H,8-10H2,1H3.
What are the key properties of methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate?
methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate has a molecular weight of 303.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-[(1-hydroxynaphthalen-2-yl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 19877527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).