2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid

C15H18N2O4 — CID 122090530

IUPAC2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
SMILESC#CCOc1ccccc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-9-21-13-8-6-5-7-12(13)16-15(20)17(3)10-11(2)14(18)19/h1,5-8,11H,9-10H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyFDWHKISYTGLWBG-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.88
Rot. Bonds6

About 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid (PubChem CID 122090530) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
PubChem CID122090530
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
SMILESC#CCOc1ccccc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-9-21-13-8-6-5-7-12(13)16-15(20)17(3)10-11(2)14(18)19/h1,5-8,11H,9-10H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyFDWHKISYTGLWBG-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[methyl-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074817
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
1-(2-aminopropyl)-3-(2-methoxyphenyl)-1-methylurea
CID 63766734
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122092535
2-methyl-3-[methyl-[(2-morpholin-4-yl-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 122077569
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
N-methyl-2-prop-2-ynoxyaniline
CID 130693648
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(2-methylprop-2-enoxy)phenyl]urea
CID 97284865
3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122087895
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid (CID 122090530) is 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid is C#CCOc1ccccc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is FDWHKISYTGLWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-9-21-13-8-6-5-7-12(13)16-15(20)17(3)10-11(2)14(18)19/h1,5-8,11H,9-10H2,2-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122090530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).