(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid

C22H34N2O4 — CID 59121084

IUPAC(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NC)c1ccccc1
InChIInChI=1S/C22H34N2O4/c1-3-4-5-6-7-8-10-15-18(16-19(25)26)21(27)24-20(22(28)23-2)17-13-11-9-12-14-17/h9,11-14,18,20H,3-8,10,15-16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t18-,20-/m1/s1
InChIKeyMEHAITACMXTHRP-UYAOXDASSA-N
MW390.52 g/mol
LogP3.82
Rot. Bonds14

About (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid

(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid (PubChem CID 59121084) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
PubChem CID59121084
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NC)c1ccccc1
InChIInChI=1S/C22H34N2O4/c1-3-4-5-6-7-8-10-15-18(16-19(25)26)21(27)24-20(22(28)23-2)17-13-11-9-12-14-17/h9,11-14,18,20H,3-8,10,15-16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t18-,20-/m1/s1
InChIKeyMEHAITACMXTHRP-UYAOXDASSA-N
XLogP3.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid with MolForge

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Related Compounds

3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
CID 104896986
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
(2R)-2-[[(2S)-butan-2-yl]carbamoylamino]-N-methyl-2-phenylacetamide
CID 95320744
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
CID 58852603
N-methyl-2-octadecylbutanediamide
CID 88809525
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid?
The IUPAC name of (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid (CID 59121084) is (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid.
What is the SMILES notation for (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid?
The canonical SMILES for (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid is CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](C(=O)NC)c1ccccc1.
What is the InChIKey of (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid?
The InChIKey is MEHAITACMXTHRP-UYAOXDASSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-4-5-6-7-8-10-15-18(16-19(25)26)21(27)24-20(22(28)23-2)17-13-11-9-12-14-17/h9,11-14,18,20H,3-8,10,15-16H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t18-,20-/m1/s1.
What are the key properties of (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid?
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid has a molecular weight of 390.52 g/mol, XLogP of 3.82, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid is sourced from PubChem (CID 59121084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).