sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate

C30H49N2NaO4 — CID 101482569

IUPACsodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/C(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.[Na+]
InChIInChI=1S/C30H50N2O4.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)32-28(24(2)3)29(34)31-26(30(35)36)23-25-20-17-16-18-21-25;/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,34)(H,32,33)(H,35,36);/q;+1/p-1
InChIKeyPGOFMMJXCMEJBF-UHFFFAOYSA-M
MW524.72 g/mol
LogP3.07
Rot. Bonds21

About sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate

sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate (PubChem CID 101482569) has the molecular formula C30H49N2NaO4 and a molecular weight of 524.72 g/mol. Its IUPAC name is sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate.

Molecular Properties

Compound Namesodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate
PubChem CID101482569
Molecular FormulaC30H49N2NaO4
Molecular Weight524.72 g/mol
Exact Mass524.36
IUPAC Namesodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/C(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.[Na+]
InChIInChI=1S/C30H50N2O4.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)32-28(24(2)3)29(34)31-26(30(35)36)23-25-20-17-16-18-21-25;/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,34)(H,32,33)(H,35,36);/q;+1/p-1
InChIKeyPGOFMMJXCMEJBF-UHFFFAOYSA-M
XLogP3.07
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

magnesium;(2S)-2-(octanoylamino)-3-phenylpropanoic acid;(2S)-2-(1-oxidooctylideneamino)-3-phenylpropanoate
CID 101178456
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
CID 54366520
sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate
CID 101365376
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080

Frequently Asked Questions

What is the IUPAC name of sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate?
The IUPAC name of sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate (CID 101482569) is sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate.
What is the SMILES notation for sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate?
The canonical SMILES for sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate is CCCCCCCCCCCCCCC/C([O-])=N/C(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.[Na+].
What is the InChIKey of sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate?
The InChIKey is PGOFMMJXCMEJBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H50N2O4.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)32-28(24(2)3)29(34)31-26(30(35)36)23-25-20-17-16-18-21-25;/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,34)(H,32,33)(H,35,36);/q;+1/p-1.
What are the key properties of sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate?
sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate has a molecular weight of 524.72 g/mol, XLogP of 3.07, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate is sourced from PubChem (CID 101482569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).