3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid

C16H21NO4 — CID 120512412

IUPAC3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CC(C(=O)NC(CC(=O)O)c2ccccc2)CCO1
InChIInChI=1S/C16H21NO4/c1-11-9-13(7-8-21-11)16(20)17-14(10-15(18)19)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyVYLSRVROYSLPLN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.13
Rot. Bonds5

About 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid

3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 120512412) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID120512412
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CC(C(=O)NC(CC(=O)O)c2ccccc2)CCO1
InChIInChI=1S/C16H21NO4/c1-11-9-13(7-8-21-11)16(20)17-14(10-15(18)19)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyVYLSRVROYSLPLN-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-1-phenylethyl)-5-methyloxolane-3-carboxamide
CID 114823482
N-[(1S)-2-hydroxy-1-phenylethyl]-2-propyloxane-4-carboxamide
CID 110022005
3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 60922108
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
3-[(4-methylpiperidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 115867052
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
CID 129469596
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid (CID 120512412) is 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid is CC1CC(C(=O)NC(CC(=O)O)c2ccccc2)CCO1.
What is the InChIKey of 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is VYLSRVROYSLPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-9-13(7-8-21-11)16(20)17-14(10-15(18)19)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid?
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 120512412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).