3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid

C15H22N2O4 — CID 122010565

IUPAC3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,21)12-6-4-11(5-7-12)10-16-14(20)17(3)9-8-13(18)19/h4-7,21H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYRFWZAOONRMGJC-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.53
Rot. Bonds6

About 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid

3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122010565) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
PubChem CID122010565
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,21)12-6-4-11(5-7-12)10-16-14(20)17(3)9-8-13(18)19/h4-7,21H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYRFWZAOONRMGJC-UHFFFAOYSA-N
XLogP1.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
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3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
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3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
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3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
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3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid (CID 122010565) is 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1ccc(C(C)(C)O)cc1.
What is the InChIKey of 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is YRFWZAOONRMGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,21)12-6-4-11(5-7-12)10-16-14(20)17(3)9-8-13(18)19/h4-7,21H,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122010565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).