3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid

C30H50N2O4 — CID 23211096

IUPAC3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC
InChIInChI=1S/C30H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(24-28(33)34)29(35)32-27(30(36)31-2)23-25-20-17-16-18-21-25/h16-18,20-21,26-27H,3-15,19,22-24H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyFLPUCLSORYCSPS-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.42
Rot. Bonds22

About 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid

3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid (PubChem CID 23211096) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid.

Molecular Properties

Compound Name3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
PubChem CID23211096
Molecular FormulaC30H50N2O4
Molecular Weight502.74 g/mol
Exact Mass502.38
IUPAC Name3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC
InChIInChI=1S/C30H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(24-28(33)34)29(35)32-27(30(36)31-2)23-25-20-17-16-18-21-25/h16-18,20-21,26-27H,3-15,19,22-24H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyFLPUCLSORYCSPS-UHFFFAOYSA-N
XLogP6.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid
CID 22871761
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
CID 10163529
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
CID 18395255
(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
CID 10210734
(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395283
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-benzyldodecanoic acid
CID 14250629

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid?
The IUPAC name of 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid (CID 23211096) is 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid.
What is the SMILES notation for 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid?
The canonical SMILES for 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid is CCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC.
What is the InChIKey of 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid?
The InChIKey is FLPUCLSORYCSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(24-28(33)34)29(35)32-27(30(36)31-2)23-25-20-17-16-18-21-25/h16-18,20-21,26-27H,3-15,19,22-24H2,1-2H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid?
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid has a molecular weight of 502.74 g/mol, XLogP of 6.42, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid is sourced from PubChem (CID 23211096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).