(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid

C13H26N2O4 — CID 88683044

IUPAC(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
SMILESCCCCN[C@@H](CCC(=O)O)C(=O)OCCN(C)C
InChIInChI=1S/C13H26N2O4/c1-4-5-8-14-11(6-7-12(16)17)13(18)19-10-9-15(2)3/h11,14H,4-10H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyUSKDGUKMZNHSOR-NSHDSACASA-N
MW274.36 g/mol
LogP0.71
Rot. Bonds11

About (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid

(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid (PubChem CID 88683044) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
PubChem CID88683044
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
SMILESCCCCN[C@@H](CCC(=O)O)C(=O)OCCN(C)C
InChIInChI=1S/C13H26N2O4/c1-4-5-8-14-11(6-7-12(16)17)13(18)19-10-9-15(2)3/h11,14H,4-10H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyUSKDGUKMZNHSOR-NSHDSACASA-N
XLogP0.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 175117111
4-amino-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 170721410
(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
CID 87316938
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid (CID 88683044) is (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid is CCCCN[C@@H](CCC(=O)O)C(=O)OCCN(C)C.
What is the InChIKey of (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid?
The InChIKey is USKDGUKMZNHSOR-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-5-8-14-11(6-7-12(16)17)13(18)19-10-9-15(2)3/h11,14H,4-10H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid?
(4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(butylamino)-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 88683044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).