5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid

C17H24N2O4 — CID 58359558

IUPAC5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CC(=O)[C@H](C)CCC/N=C(\C)N)cc1C(=O)O
InChIInChI=1S/C17H24N2O4/c1-11(5-4-8-19-12(2)18)15(20)10-13-6-7-16(23-3)14(9-13)17(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,18,19)(H,21,22)/t11-/m1/s1
InChIKeyBBAMUARXSKVGRR-LLVKDONJSA-N
MW320.39 g/mol
LogP2.30
Rot. Bonds9

About 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid

5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid (PubChem CID 58359558) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid
PubChem CID58359558
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CC(=O)[C@H](C)CCC/N=C(\C)N)cc1C(=O)O
InChIInChI=1S/C17H24N2O4/c1-11(5-4-8-19-12(2)18)15(20)10-13-6-7-16(23-3)14(9-13)17(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,18,19)(H,21,22)/t11-/m1/s1
InChIKeyBBAMUARXSKVGRR-LLVKDONJSA-N
XLogP2.30
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
CID 58239469
N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide
CID 160826578
2-[4-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-[[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]phenoxy]acetic acid
CID 58359491
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
5-ethyl-2-methoxybenzoic acid
CID 20721149
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-acetamido-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzamide
CID 58359714
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359630
5-[(3R)-3-amino-6-(carbamoylamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-6-(carbamoylamino)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359712
N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
CID 58239487
(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
CID 162056372

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid (CID 58359558) is 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid is COc1ccc(CC(=O)[C@H](C)CCC/N=C(\C)N)cc1C(=O)O.
What is the InChIKey of 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid?
The InChIKey is BBAMUARXSKVGRR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(5-4-8-19-12(2)18)15(20)10-13-6-7-16(23-3)14(9-13)17(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,18,19)(H,21,22)/t11-/m1/s1.
What are the key properties of 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid?
5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid is sourced from PubChem (CID 58359558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).