methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C17H15N2O8- — CID 163136325

IUPACmethyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1N([O-])O
InChIInChI=1S/C17H15N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20,23H,7,18H2,1H3/q-1/t12-/m0/s1
InChIKeyQQBNXLRQHPMCAM-LBPRGKRZSA-N
MW375.31 g/mol
LogP0.69
Rot. Bonds4

About methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 163136325) has the molecular formula C17H15N2O8- and a molecular weight of 375.31 g/mol. Its IUPAC name is methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID163136325
Molecular FormulaC17H15N2O8-
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Namemethyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1N([O-])O
InChIInChI=1S/C17H15N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20,23H,7,18H2,1H3/q-1/t12-/m0/s1
InChIKeyQQBNXLRQHPMCAM-LBPRGKRZSA-N
XLogP0.69
TPSA158.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163157262
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 40810284
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
benzyl (4S)-2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 41029472
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 26435442
ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 98155512
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one
CID 177432205

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 163136325) is methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1N([O-])O.
What is the InChIKey of methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is QQBNXLRQHPMCAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20,23H,7,18H2,1H3/q-1/t12-/m0/s1.
What are the key properties of methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 163136325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).