4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid

C12H23N3O5 — CID 64890489

IUPAC4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid
SMILESCOCCCNC(=O)CN(C)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C12H23N3O5/c1-15(8-10(16)14-6-3-7-20-2)12(19)9(13)4-5-11(17)18/h9H,3-8,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyQXBITWKNNKWBKK-UHFFFAOYSA-N
MW289.33 g/mol
LogP-1.21
Rot. Bonds10

About 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid

4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid (PubChem CID 64890489) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid
PubChem CID64890489
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid
SMILESCOCCCNC(=O)CN(C)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C12H23N3O5/c1-15(8-10(16)14-6-3-7-20-2)12(19)9(13)4-5-11(17)18/h9H,3-8,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyQXBITWKNNKWBKK-UHFFFAOYSA-N
XLogP-1.21
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide
CID 61163444
4-amino-5-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-5-oxopentanoic acid
CID 64890082
(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,4-dimethylpentanamide
CID 61163445
2-amino-4-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbutanamide
CID 62474499
2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylhexanamide
CID 54873029
(2R)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylpentanamide
CID 93373594
2-amino-4-methoxy-N-methyl-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 62472504
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 60707643
6-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 60951961
2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,3-dimethylpentanamide
CID 54874167
(2R)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-2-phenylacetamide
CID 61163818
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N,3-dimethylbutanamide
CID 61164170

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid (CID 64890489) is 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid is COCCCNC(=O)CN(C)C(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid?
The InChIKey is QXBITWKNNKWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-15(8-10(16)14-6-3-7-20-2)12(19)9(13)4-5-11(17)18/h9H,3-8,13H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid?
4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid has a molecular weight of 289.33 g/mol, XLogP of -1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 64890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).