sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate

C30H54NNaO6 — CID 87320311

IUPACsodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)N[C@@H](CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C30H55NO6.Na/c1-3-5-7-9-11-13-15-16-18-20-22-25(29(35)31-26(30(36)37)24-28(33)34)27(32)23-21-19-17-14-12-10-8-6-4-2;/h25-26H,3-24H2,1-2H3,(H,31,35)(H,33,34)(H,36,37);/q;+1/p-1/t25?,26-;/m0./s1
InChIKeyVOYRSEIQXALAEY-BKKQVPTOSA-M
MW547.75 g/mol
LogP3.12
Rot. Bonds27

About sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate

sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate (PubChem CID 87320311) has the molecular formula C30H54NNaO6 and a molecular weight of 547.75 g/mol. Its IUPAC name is sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate
PubChem CID87320311
Molecular FormulaC30H54NNaO6
Molecular Weight547.75 g/mol
Exact Mass547.38
IUPAC Namesodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)N[C@@H](CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C30H55NO6.Na/c1-3-5-7-9-11-13-15-16-18-20-22-25(29(35)31-26(30(36)37)24-28(33)34)27(32)23-21-19-17-14-12-10-8-6-4-2;/h25-26H,3-24H2,1-2H3,(H,31,35)(H,33,34)(H,36,37);/q;+1/p-1/t25?,26-;/m0./s1
InChIKeyVOYRSEIQXALAEY-BKKQVPTOSA-M
XLogP3.12
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.75
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
CID 54366520
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-pentadecylheptacosane-12,14-dione
CID 141100144
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid
CID 163282073
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
17-butyltritriacontane-16,18-dione
CID 173360243

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate?
The IUPAC name of sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate (CID 87320311) is sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate.
What is the SMILES notation for sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate?
The canonical SMILES for sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate is CCCCCCCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)N[C@@H](CC(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate?
The InChIKey is VOYRSEIQXALAEY-BKKQVPTOSA-M. The full InChI is InChI=1S/C30H55NO6.Na/c1-3-5-7-9-11-13-15-16-18-20-22-25(29(35)31-26(30(36)37)24-28(33)34)27(32)23-21-19-17-14-12-10-8-6-4-2;/h25-26H,3-24H2,1-2H3,(H,31,35)(H,33,34)(H,36,37);/q;+1/p-1/t25?,26-;/m0./s1.
What are the key properties of sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate?
sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate has a molecular weight of 547.75 g/mol, XLogP of 3.12, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 87320311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).