(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid

C24H45N3O5 — CID 135581536

IUPAC(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NCCN1CCOCC1)C(C)C
InChIInChI=1S/C24H45N3O5/c1-4-5-6-7-8-9-10-11-20(18-21(28)29)23(30)26-22(19(2)3)24(31)25-12-13-27-14-16-32-17-15-27/h19-20,22H,4-18H2,1-3H3,(H,25,31)(H,26,30)(H,28,29)/t20-,22-/m1/s1
InChIKeyAOSGJKRYMLLWAP-IFMALSPDSA-N
MW455.64 g/mol
LogP2.81
Rot. Bonds17

About (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid

(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid (PubChem CID 135581536) has the molecular formula C24H45N3O5 and a molecular weight of 455.64 g/mol. Its IUPAC name is (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
PubChem CID135581536
Molecular FormulaC24H45N3O5
Molecular Weight455.64 g/mol
Exact Mass455.34
IUPAC Name(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NCCN1CCOCC1)C(C)C
InChIInChI=1S/C24H45N3O5/c1-4-5-6-7-8-9-10-11-20(18-21(28)29)23(30)26-22(19(2)3)24(31)25-12-13-27-14-16-32-17-15-27/h19-20,22H,4-18H2,1-3H3,(H,25,31)(H,26,30)(H,28,29)/t20-,22-/m1/s1
InChIKeyAOSGJKRYMLLWAP-IFMALSPDSA-N
XLogP2.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 52.81
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

(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
CID 135681485
1-(2-morpholin-4-ylethyl)-3-pentylurea
CID 108988288
2,2-dimethyl-N-(2-morpholin-4-ylethyl)-N'-pentylpropanediamide
CID 108960403
18-morpholin-4-yloctadecan-7-ol
CID 154324774
(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
CID 7529272
(2R)-2-amino-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 83300699
N,2-dimethylpropanamide;4-pentylmorpholine
CID 170583919
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
N'-(3-morpholin-4-ylpropyl)-N-octadecyloxamide
CID 18968645
3-sulfanylcarbonylundecanoic acid
CID 88730935
(2S)-2,6-diamino-N-(2-morpholin-4-ylethyl)hexanamide
CID 131845980
(2S)-2-amino-N-(3-morpholin-4-ylpropyl)hexanamide
CID 93339966

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
The IUPAC name of (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid (CID 135581536) is (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid is CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NCCN1CCOCC1)C(C)C.
What is the InChIKey of (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
The InChIKey is AOSGJKRYMLLWAP-IFMALSPDSA-N. The full InChI is InChI=1S/C24H45N3O5/c1-4-5-6-7-8-9-10-11-20(18-21(28)29)23(30)26-22(19(2)3)24(31)25-12-13-27-14-16-32-17-15-27/h19-20,22H,4-18H2,1-3H3,(H,25,31)(H,26,30)(H,28,29)/t20-,22-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid has a molecular weight of 455.64 g/mol, XLogP of 2.81, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid is sourced from PubChem (CID 135581536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).