7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)

C22H35N3O6 — CID 174593861

IUPAC7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
SMILESCC(C)CC(N)C(=O)O.CC(C)CC(N)C(=O)O.Cc1cc(=O)oc2cc(N)ccc12
InChIInChI=1S/C10H9NO2.2C6H13NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;2*1-4(2)3-5(7)6(8)9/h2-5H,11H2,1H3;2*4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyAOISZZVTMVNCSE-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.57
Rot. Bonds6

About 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)

7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid) (PubChem CID 174593861) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid).

Molecular Properties

Compound Name7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
PubChem CID174593861
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Name7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
SMILESCC(C)CC(N)C(=O)O.CC(C)CC(N)C(=O)O.Cc1cc(=O)oc2cc(N)ccc12
InChIInChI=1S/C10H9NO2.2C6H13NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;2*1-4(2)3-5(7)6(8)9/h2-5H,11H2,1H3;2*4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyAOISZZVTMVNCSE-UHFFFAOYSA-N
XLogP2.57
TPSA182.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-methylchromen-2-one;(2S)-2-amino-4-methylpentanoic acid
CID 87290425
2-aminoacetic acid;7-amino-4-methylchromen-2-one;hydrochloride
CID 87630650
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
7-amino-4-methylchromen-2-one;formyl chloride
CID 175535632
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one
CID 87702884
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
7-aminochromen-2-one;(2S)-2-aminopropanoic acid
CID 87395737
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)?
The IUPAC name of 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid) (CID 174593861) is 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid).
What is the SMILES notation for 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)?
The canonical SMILES for 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid) is CC(C)CC(N)C(=O)O.CC(C)CC(N)C(=O)O.Cc1cc(=O)oc2cc(N)ccc12.
What is the InChIKey of 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)?
The InChIKey is AOISZZVTMVNCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.2C6H13NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;2*1-4(2)3-5(7)6(8)9/h2-5H,11H2,1H3;2*4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)?
7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid) has a molecular weight of 437.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid) is sourced from PubChem (CID 174593861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).