3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid

C15H17N3O5 — CID 162647345

IUPAC3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C15H17N3O5/c1-9-4-2-3-5-10(9)17-15(23)18-11(8-12(18)19)14(22)16-7-6-13(20)21/h2-5,11H,6-8H2,1H3,(H,16,22)(H,17,23)(H,20,21)/t11-/m0/s1
InChIKeyIVVOOUBTAXUXMJ-NSHDSACASA-N
MW319.32 g/mol
LogP0.72
Rot. Bonds5

About 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid

3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid (PubChem CID 162647345) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
PubChem CID162647345
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIInChI=1S/C15H17N3O5/c1-9-4-2-3-5-10(9)17-15(23)18-11(8-12(18)19)14(22)16-7-6-13(20)21/h2-5,11H,6-8H2,1H3,(H,16,22)(H,17,23)(H,20,21)/t11-/m0/s1
InChIKeyIVVOOUBTAXUXMJ-NSHDSACASA-N
XLogP0.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Imidazolidineacetic acid, 2,5-dioxo-1-phenyl-
CID 2913270
3-[(2-Methylphenyl)carbamoylamino]propanoic acid
CID 28510811
(2S)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145948475
(S)-4-oxo-1-(o-tolylcarbamoyl)azetidine-2-carboxylic acid
CID 154734316
Integrin modulator 1
CID 154734317
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 11117974
N-[(2-ethylphenyl)carbamoyl]-L-alanine
CID 5389730
2-(2-(4-Oxo-1-(o-tolylcarbamoyl)azetidin-2-yl)acetamido)acetic acid
CID 154734318
N-(2-methylphenyl)-2-oxoazetidine-1-carboxamide
CID 155519972
3-[[(2R)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
CID 155569251
3-[[2-[1-[(2-Methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid
CID 162661583
3-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162676257

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid (CID 162647345) is 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid is Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid?
The InChIKey is IVVOOUBTAXUXMJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9-4-2-3-5-10(9)17-15(23)18-11(8-12(18)19)14(22)16-7-6-13(20)21/h2-5,11H,6-8H2,1H3,(H,16,22)(H,17,23)(H,20,21)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid?
3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 162647345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).