2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid

C17H21NO5 — CID 122067383

IUPAC2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid
SMILESCOC(=O)c1ccc(CCC(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H21NO5/c1-11(16(20)21)18(14-8-9-14)15(19)10-5-12-3-6-13(7-4-12)17(22)23-2/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,20,21)
InChIKeyVWCBTKZXXPIDCF-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.87
Rot. Bonds7

About 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid

2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid (PubChem CID 122067383) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid
PubChem CID122067383
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid
SMILESCOC(=O)c1ccc(CCC(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H21NO5/c1-11(16(20)21)18(14-8-9-14)15(19)10-5-12-3-6-13(7-4-12)17(22)23-2/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,20,21)
InChIKeyVWCBTKZXXPIDCF-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-chlorophenyl)propanoyl-cyclopropylamino]propanoic acid
CID 119202570
2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119203206
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
2-[cyclopropyl-[5-(4-methylphenyl)pentanoyl]amino]propanoic acid
CID 119202829
2-[cyclopropyl-[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]propanoic acid
CID 120686387
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119202169
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
2-[cyclopropyl(4-methylpentanoyl)amino]propanoic acid
CID 119202197
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
2-[cyclopropyl(4-ethoxybutanoyl)amino]propanoic acid
CID 119203177
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid (CID 122067383) is 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid is COC(=O)c1ccc(CCC(=O)N(C2CC2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is VWCBTKZXXPIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(16(20)21)18(14-8-9-14)15(19)10-5-12-3-6-13(7-4-12)17(22)23-2/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid?
2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 122067383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).