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

C25H48N4O7S — CID 135681485

IUPAC(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NCCCNS(=O)(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C25H48N4O7S/c1-4-5-6-7-8-9-10-12-21(19-22(30)31)24(32)28-23(20(2)3)25(33)26-13-11-14-27-37(34,35)29-15-17-36-18-16-29/h20-21,23,27H,4-19H2,1-3H3,(H,26,33)(H,28,32)(H,30,31)/t21-,23-/m1/s1
InChIKeyGPWOYTLYNGSJAV-FYYLOGMGSA-N
MW548.75 g/mol
LogP2.03
Rot. Bonds20

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

(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid (PubChem CID 135681485) has the molecular formula C25H48N4O7S and a molecular weight of 548.75 g/mol. Its IUPAC name is (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
PubChem CID135681485
Molecular FormulaC25H48N4O7S
Molecular Weight548.75 g/mol
Exact Mass548.32
IUPAC Name(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NCCCNS(=O)(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C25H48N4O7S/c1-4-5-6-7-8-9-10-12-21(19-22(30)31)24(32)28-23(20(2)3)25(33)26-13-11-14-27-37(34,35)29-15-17-36-18-16-29/h20-21,23,27H,4-19H2,1-3H3,(H,26,33)(H,28,32)(H,30,31)/t21-,23-/m1/s1
InChIKeyGPWOYTLYNGSJAV-FYYLOGMGSA-N
XLogP2.03
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-[[(2R)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]carbamoyl]dodecanoic acid
CID 135581536
(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
CID 10210734
7-(morpholin-4-ylsulfonylamino)heptanoic acid
CID 28784453
N-[3-(propan-2-ylamino)propyl]morpholine-4-sulfonamide
CID 43606820
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
(2S)-3-methyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 10445626
N-[(2R)-octan-2-yl]morpholine-4-carboxamide
CID 7815302
N-(3-iodopropyl)morpholine-4-sulfonamide
CID 114504667
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
CID 159791762
3-sulfanylcarbonylundecanoic acid
CID 88730935

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
The IUPAC name of (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid (CID 135681485) is (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid is CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NCCCNS(=O)(=O)N1CCOCC1)C(C)C.
What is the InChIKey of (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
The InChIKey is GPWOYTLYNGSJAV-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H48N4O7S/c1-4-5-6-7-8-9-10-12-21(19-22(30)31)24(32)28-23(20(2)3)25(33)26-13-11-14-27-37(34,35)29-15-17-36-18-16-29/h20-21,23,27H,4-19H2,1-3H3,(H,26,33)(H,28,32)(H,30,31)/t21-,23-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid?
(3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid has a molecular weight of 548.75 g/mol, XLogP of 2.03, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-3-methyl-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxobutan-2-yl]carbamoyl]dodecanoic acid is sourced from PubChem (CID 135681485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).