4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid

C16H15NO6 — CID 99997462

IUPAC4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid
SMILESCc1cc(=O)c(O)c([C@H](CC(N)=O)c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C16H15NO6/c1-8-6-12(18)14(20)15(23-8)11(7-13(17)19)9-2-4-10(5-3-9)16(21)22/h2-6,11,20H,7H2,1H3,(H2,17,19)(H,21,22)/t11-/m1/s1
InChIKeyCZHCPZCAMCZDFV-LLVKDONJSA-N
MW317.30 g/mol
LogP1.36
Rot. Bonds5

About 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid

4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid (PubChem CID 99997462) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid
PubChem CID99997462
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid
SMILESCc1cc(=O)c(O)c([C@H](CC(N)=O)c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C16H15NO6/c1-8-6-12(18)14(20)15(23-8)11(7-13(17)19)9-2-4-10(5-3-9)16(21)22/h2-6,11,20H,7H2,1H3,(H2,17,19)(H,21,22)/t11-/m1/s1
InChIKeyCZHCPZCAMCZDFV-LLVKDONJSA-N
XLogP1.36
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-4-ylpropanamide
CID 91636907
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-propan-2-yloxyphenyl)propanamide
CID 91637762
(3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 99988163
(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 99988167
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 91637251
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 86207489
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 91637148
3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 91636460
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid (CID 99997462) is 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid is Cc1cc(=O)c(O)c([C@H](CC(N)=O)c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid?
The InChIKey is CZHCPZCAMCZDFV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15NO6/c1-8-6-12(18)14(20)15(23-8)11(7-13(17)19)9-2-4-10(5-3-9)16(21)22/h2-6,11,20H,7H2,1H3,(H2,17,19)(H,21,22)/t11-/m1/s1.
What are the key properties of 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid?
4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid has a molecular weight of 317.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 99997462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).