sodium (2S)-2-(2-methylundecanoylamino)propanoate

C15H28NNaO3 — CID 140600022

IUPACsodium (2S)-2-(2-methylundecanoylamino)propanoate
SMILESCCCCCCCCCC(C)C(=O)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H29NO3.Na/c1-4-5-6-7-8-9-10-11-12(2)14(17)16-13(3)15(18)19;/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t12?,13-;/m0./s1
InChIKeyRKOIXVURDXKPRT-ZEDZUCNESA-M
MW293.38 g/mol
LogP-0.98
Rot. Bonds11

About sodium (2S)-2-(2-methylundecanoylamino)propanoate

sodium (2S)-2-(2-methylundecanoylamino)propanoate (PubChem CID 140600022) has the molecular formula C15H28NNaO3 and a molecular weight of 293.38 g/mol. Its IUPAC name is sodium (2S)-2-(2-methylundecanoylamino)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(2-methylundecanoylamino)propanoate
PubChem CID140600022
Molecular FormulaC15H28NNaO3
Molecular Weight293.38 g/mol
Exact Mass293.20
IUPAC Namesodium (2S)-2-(2-methylundecanoylamino)propanoate
SMILESCCCCCCCCCC(C)C(=O)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H29NO3.Na/c1-4-5-6-7-8-9-10-11-12(2)14(17)16-13(3)15(18)19;/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t12?,13-;/m0./s1
InChIKeyRKOIXVURDXKPRT-ZEDZUCNESA-M
XLogP-0.98
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylundecanoylamino)propanoic acid
CID 89211024
2-methyl-N-nonyldecanamide
CID 141429494
magnesium bis(2-methylnonanoate)
CID 175226104
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
2-methyl-N-propan-2-ylhexanamide
CID 19752015
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
CID 19045049
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
2,4-dimethyldecan-3-one
CID 79298815
disodium;2-undecylpropanedioate
CID 139411931

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(2-methylundecanoylamino)propanoate?
The IUPAC name of sodium (2S)-2-(2-methylundecanoylamino)propanoate (CID 140600022) is sodium (2S)-2-(2-methylundecanoylamino)propanoate.
What is the SMILES notation for sodium (2S)-2-(2-methylundecanoylamino)propanoate?
The canonical SMILES for sodium (2S)-2-(2-methylundecanoylamino)propanoate is CCCCCCCCCC(C)C(=O)N[C@@H](C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(2-methylundecanoylamino)propanoate?
The InChIKey is RKOIXVURDXKPRT-ZEDZUCNESA-M. The full InChI is InChI=1S/C15H29NO3.Na/c1-4-5-6-7-8-9-10-11-12(2)14(17)16-13(3)15(18)19;/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t12?,13-;/m0./s1.
What are the key properties of sodium (2S)-2-(2-methylundecanoylamino)propanoate?
sodium (2S)-2-(2-methylundecanoylamino)propanoate has a molecular weight of 293.38 g/mol, XLogP of -0.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(2-methylundecanoylamino)propanoate is sourced from PubChem (CID 140600022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).