3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C18H28N2O3 — CID 122075662

IUPAC3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(C(C)C)cc1C(C)C)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-11(2)14-7-8-16(15(9-14)12(3)4)19-18(23)20(6)10-13(5)17(21)22/h7-9,11-13H,10H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyPCPNAGUYQKTZFL-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds6

About 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122075662) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122075662
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(C(C)C)cc1C(C)C)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-11(2)14-7-8-16(15(9-14)12(3)4)19-18(23)20(6)10-13(5)17(21)22/h7-9,11-13H,10H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyPCPNAGUYQKTZFL-UHFFFAOYSA-N
XLogP4.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
3-amino-N-[2,4-di(propan-2-yl)phenyl]-2-methylpropanamide
CID 55105659
N-[2,4-di(propan-2-yl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852532
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076811
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079558
(2S)-2-amino-N-[2,4-di(propan-2-yl)phenyl]propanamide;hydrochloride
CID 119288317
3-amino-N-[2,4-di(propan-2-yl)phenyl]propanamide
CID 43705485
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122087895

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122075662) is 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1ccc(C(C)C)cc1C(C)C)C(=O)O.
What is the InChIKey of 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PCPNAGUYQKTZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11(2)14-7-8-16(15(9-14)12(3)4)19-18(23)20(6)10-13(5)17(21)22/h7-9,11-13H,10H2,1-6H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122075662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).