5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine

C13H30N4O4 — CID 174410111

IUPAC5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
SMILESCCCC(N)N.NC(=O)CCC(NCCCCO)C(=O)O
InChIInChI=1S/C9H18N2O4.C4H12N2/c10-8(13)4-3-7(9(14)15)11-5-1-2-6-12;1-2-3-4(5)6/h7,11-12H,1-6H2,(H2,10,13)(H,14,15);4H,2-3,5-6H2,1H3
InChIKeyPEMJWRKAQPXXHY-UHFFFAOYSA-N
MW306.41 g/mol
LogP-0.90
Rot. Bonds11

About 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine

5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine (PubChem CID 174410111) has the molecular formula C13H30N4O4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine.

Molecular Properties

Compound Name5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
PubChem CID174410111
Molecular FormulaC13H30N4O4
Molecular Weight306.41 g/mol
Exact Mass306.23
IUPAC Name5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
SMILESCCCC(N)N.NC(=O)CCC(NCCCCO)C(=O)O
InChIInChI=1S/C9H18N2O4.C4H12N2/c10-8(13)4-3-7(9(14)15)11-5-1-2-6-12;1-2-3-4(5)6/h7,11-12H,1-6H2,(H2,10,13)(H,14,15);4H,2-3,5-6H2,1H3
InChIKeyPEMJWRKAQPXXHY-UHFFFAOYSA-N
XLogP-0.90
TPSA164.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
CID 21134302
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
CID 6453601
5-amino-2-(15-aminopentadecylamino)-5-oxopentanoic acid
CID 174209954
4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine
CID 174939925
2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
CID 174835481
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
(2R)-5-amino-2-[[(2S)-2-aminopentanoyl]amino]-5-oxopentanoic acid
CID 107830315

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine?
The IUPAC name of 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine (CID 174410111) is 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine.
What is the SMILES notation for 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine?
The canonical SMILES for 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine is CCCC(N)N.NC(=O)CCC(NCCCCO)C(=O)O.
What is the InChIKey of 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine?
The InChIKey is PEMJWRKAQPXXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4.C4H12N2/c10-8(13)4-3-7(9(14)15)11-5-1-2-6-12;1-2-3-4(5)6/h7,11-12H,1-6H2,(H2,10,13)(H,14,15);4H,2-3,5-6H2,1H3.
What are the key properties of 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine?
5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine has a molecular weight of 306.41 g/mol, XLogP of -0.90, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine is sourced from PubChem (CID 174410111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).