6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide

C11H21N3O4 — CID 173401855

IUPAC6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide
SMILESCC(O)C(NC(=O)C(C=O)CCCCN)C(N)=O
InChIInChI=1S/C11H21N3O4/c1-7(16)9(10(13)17)14-11(18)8(6-15)4-2-3-5-12/h6-9,16H,2-5,12H2,1H3,(H2,13,17)(H,14,18)
InChIKeyUDSMSAIXELVTED-UHFFFAOYSA-N
MW259.31 g/mol
LogP-1.72
Rot. Bonds9

About 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide

6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide (PubChem CID 173401855) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide.

Molecular Properties

Compound Name6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide
PubChem CID173401855
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide
SMILESCC(O)C(NC(=O)C(C=O)CCCCN)C(N)=O
InChIInChI=1S/C11H21N3O4/c1-7(16)9(10(13)17)14-11(18)8(6-15)4-2-3-5-12/h6-9,16H,2-5,12H2,1H3,(H2,13,17)(H,14,18)
InChIKeyUDSMSAIXELVTED-UHFFFAOYSA-N
XLogP-1.72
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide
CID 138591531
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide
CID 102003716
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162673388
(3S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162676908
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18239260
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162650319
(3R)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 175690338
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18491271
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 145458986
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18483485
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18743720
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide?
The IUPAC name of 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide (CID 173401855) is 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide.
What is the SMILES notation for 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide?
The canonical SMILES for 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide is CC(O)C(NC(=O)C(C=O)CCCCN)C(N)=O.
What is the InChIKey of 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide?
The InChIKey is UDSMSAIXELVTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-7(16)9(10(13)17)14-11(18)8(6-15)4-2-3-5-12/h6-9,16H,2-5,12H2,1H3,(H2,13,17)(H,14,18).
What are the key properties of 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide?
6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide has a molecular weight of 259.31 g/mol, XLogP of -1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-formylhexanamide is sourced from PubChem (CID 173401855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).