sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate

C17H17N2NaO4 — CID 44725843

IUPACsodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate
SMILESNc1ccc(CC(=O)NC(C(=O)[O-])C(O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C17H18N2O4.Na/c18-13-8-6-11(7-9-13)10-14(20)19-15(17(22)23)16(21)12-4-2-1-3-5-12;/h1-9,15-16,21H,10,18H2,(H,19,20)(H,22,23);/q;+1/p-1
InChIKeyPLVVVZIQWNAPER-UHFFFAOYSA-M
MW336.32 g/mol
LogP-3.22
Rot. Bonds6

About sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate

sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate (PubChem CID 44725843) has the molecular formula C17H17N2NaO4 and a molecular weight of 336.32 g/mol. Its IUPAC name is sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namesodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate
PubChem CID44725843
Molecular FormulaC17H17N2NaO4
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Namesodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate
SMILESNc1ccc(CC(=O)NC(C(=O)[O-])C(O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C17H18N2O4.Na/c18-13-8-6-11(7-9-13)10-14(20)19-15(17(22)23)16(21)12-4-2-1-3-5-12;/h1-9,15-16,21H,10,18H2,(H,19,20)(H,22,23);/q;+1/p-1
InChIKeyPLVVVZIQWNAPER-UHFFFAOYSA-M
XLogP-3.22
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 126797103
(2S)-3-hydroxy-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
CID 54231221
sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate
CID 23682243
3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate
CID 4610151
(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 6938834
2-(4-aminophenyl)-N-(2-hydroxy-1-phenylethyl)acetamide
CID 63184600
3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 3111059
2-(4-aminophenyl)-N-[cyclopropyl(phenyl)methyl]acetamide
CID 43709659
2-(4-aminophenyl)-N-[2-(dimethylamino)-1-phenylethyl]acetamide;dihydrochloride
CID 119836132
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
CID 176955943

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate (CID 44725843) is sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate is Nc1ccc(CC(=O)NC(C(=O)[O-])C(O)c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate?
The InChIKey is PLVVVZIQWNAPER-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O4.Na/c18-13-8-6-11(7-9-13)10-14(20)19-15(17(22)23)16(21)12-4-2-1-3-5-12;/h1-9,15-16,21H,10,18H2,(H,19,20)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate?
sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate has a molecular weight of 336.32 g/mol, XLogP of -3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 44725843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).