sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate

C16H20N3NaO6 — CID 23691682

IUPACsodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate
SMILESCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[O-].[Na+]
InChIInChI=1S/C16H21N3O6.Na/c1-10(20)17-8-13(21)18-9-14(22)19-12(15(23)16(24)25)7-11-5-3-2-4-6-11;/h2-6,12,15,23H,7-9H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,24,25);/q;+1/p-1/t12-,15+;/m1./s1
InChIKeyCFJHZKBJFQKPCP-YLCXCWDSSA-M
MW373.34 g/mol
LogP-5.92
Rot. Bonds9

About sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate

sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate (PubChem CID 23691682) has the molecular formula C16H20N3NaO6 and a molecular weight of 373.34 g/mol. Its IUPAC name is sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namesodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate
PubChem CID23691682
Molecular FormulaC16H20N3NaO6
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Namesodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate
SMILESCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[O-].[Na+]
InChIInChI=1S/C16H21N3O6.Na/c1-10(20)17-8-13(21)18-9-14(22)19-12(15(23)16(24)25)7-11-5-3-2-4-6-11;/h2-6,12,15,23H,7-9H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,24,25);/q;+1/p-1/t12-,15+;/m1./s1
InChIKeyCFJHZKBJFQKPCP-YLCXCWDSSA-M
XLogP-5.92
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-5.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
methyl 2-[[(3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]acetate
CID 101052198
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 12945691
(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate
CID 6993372
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
CID 166273938
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
1-hydroxy-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propane-1-sulfonic acid
CID 71486927
2-acetamido-N-[2-oxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethyl]acetamide
CID 51094643
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate (CID 23691682) is sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate is CC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate?
The InChIKey is CFJHZKBJFQKPCP-YLCXCWDSSA-M. The full InChI is InChI=1S/C16H21N3O6.Na/c1-10(20)17-8-13(21)18-9-14(22)19-12(15(23)16(24)25)7-11-5-3-2-4-6-11;/h2-6,12,15,23H,7-9H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,24,25);/q;+1/p-1/t12-,15+;/m1./s1.
What are the key properties of sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate?
sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate has a molecular weight of 373.34 g/mol, XLogP of -5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 23691682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).