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

C15H20N2O4 — CID 115294488

IUPAC2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESNC1(C(=O)NC(Cc2ccccc2)C(=O)O)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-15(6-8-21-9-7-15)14(20)17-12(13(18)19)10-11-4-2-1-3-5-11/h1-5,12H,6-10,16H2,(H,17,20)(H,18,19)
InChIKeyILHHMDUUMRIXJR-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.31
Rot. Bonds5

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

2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 115294488) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID115294488
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESNC1(C(=O)NC(Cc2ccccc2)C(=O)O)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-15(6-8-21-9-7-15)14(20)17-12(13(18)19)10-11-4-2-1-3-5-11/h1-5,12H,6-10,16H2,(H,17,20)(H,18,19)
InChIKeyILHHMDUUMRIXJR-UHFFFAOYSA-N
XLogP0.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-aminooxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103869030
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid
CID 101394377
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 115452993
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
4-amino-N-[(1R)-2-hydroxy-1-phenylethyl]oxane-4-carboxamide
CID 103951352
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798
(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid
CID 112734845
4-amino-N-phenylmethoxyoxane-4-carboxamide
CID 115295026
1-amino-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 161168424
(2R)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-phenylpropanoic acid
CID 104902044

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid (CID 115294488) is 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid is NC1(C(=O)NC(Cc2ccccc2)C(=O)O)CCOCC1.
What is the InChIKey of 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is ILHHMDUUMRIXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-15(6-8-21-9-7-15)14(20)17-12(13(18)19)10-11-4-2-1-3-5-11/h1-5,12H,6-10,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid?
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 115294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).