(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid

C18H17N3O3 — CID 166290421

IUPAC(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid
SMILESN#CC1CN(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)C1
InChIInChI=1S/C18H17N3O3/c19-9-13-10-21(11-13)18(24)20-16(17(22)23)8-12-5-6-14-3-1-2-4-15(14)7-12/h1-7,13,16H,8,10-11H2,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyVAWYDAZYTZWVRY-INIZCTEOSA-N
MW323.35 g/mol
LogP2.00
Rot. Bonds4

About (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 166290421) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID166290421
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid
SMILESN#CC1CN(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)C1
InChIInChI=1S/C18H17N3O3/c19-9-13-10-21(11-13)18(24)20-16(17(22)23)8-12-5-6-14-3-1-2-4-15(14)7-12/h1-7,13,16H,8,10-11H2,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyVAWYDAZYTZWVRY-INIZCTEOSA-N
XLogP2.00
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2R)-2-(carbazole-9-carbonylamino)-3-naphthalen-2-ylpropanoic acid
CID 147501226
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 14771981
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167494925
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697721
(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
CID 19032004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid (CID 166290421) is (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid is N#CC1CN(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is VAWYDAZYTZWVRY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-9-13-10-21(11-13)18(24)20-16(17(22)23)8-12-5-6-14-3-1-2-4-15(14)7-12/h1-7,13,16H,8,10-11H2,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 166290421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).