sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate

C22H20NNaO3 — CID 139753409

IUPACsodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate
SMILESCC(C(=O)NC(Cc1cccc2ccccc12)C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C22H21NO3.Na/c1-15(16-8-3-2-4-9-16)21(24)23-20(22(25)26)14-18-12-7-11-17-10-5-6-13-19(17)18;/h2-13,15,20H,14H2,1H3,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyLSMLPPGSZHZXJF-UHFFFAOYSA-M
MW369.40 g/mol
LogP-0.58
Rot. Bonds6

About sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate

sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate (PubChem CID 139753409) has the molecular formula C22H20NNaO3 and a molecular weight of 369.40 g/mol. Its IUPAC name is sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate.

Molecular Properties

Compound Namesodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate
PubChem CID139753409
Molecular FormulaC22H20NNaO3
Molecular Weight369.40 g/mol
Exact Mass369.13
IUPAC Namesodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate
SMILESCC(C(=O)NC(Cc1cccc2ccccc12)C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C22H21NO3.Na/c1-15(16-8-3-2-4-9-16)21(24)23-20(22(25)26)14-18-12-7-11-17-10-5-6-13-19(17)18;/h2-13,15,20H,14H2,1H3,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyLSMLPPGSZHZXJF-UHFFFAOYSA-M
XLogP-0.58
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-[(3-hydroxybenzoyl)amino]-3-naphthalen-1-ylpropanoate
CID 139753382
sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
CID 139753335
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
2-naphthalen-1-yl-N-[(1S)-1-phenylethyl]acetamide
CID 1225206
CID 59117842
CID 59117842
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612
4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373

Frequently Asked Questions

What is the IUPAC name of sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate?
The IUPAC name of sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate (CID 139753409) is sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate.
What is the SMILES notation for sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate?
The canonical SMILES for sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate is CC(C(=O)NC(Cc1cccc2ccccc12)C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate?
The InChIKey is LSMLPPGSZHZXJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO3.Na/c1-15(16-8-3-2-4-9-16)21(24)23-20(22(25)26)14-18-12-7-11-17-10-5-6-13-19(17)18;/h2-13,15,20H,14H2,1H3,(H,23,24)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate?
sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate has a molecular weight of 369.40 g/mol, XLogP of -0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate is sourced from PubChem (CID 139753409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).