sodium (2S)-2-(heptadecanoylamino)propanoate

C20H38NNaO3 — CID 141395192

IUPACsodium (2S)-2-(heptadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23)24;/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24);/q;+1/p-1/t18-;/m0./s1
InChIKeyYGNKFKLACBWOQM-FERBBOLQSA-M
MW363.52 g/mol
LogP1.12
Rot. Bonds17

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

sodium (2S)-2-(heptadecanoylamino)propanoate (PubChem CID 141395192) has the molecular formula C20H38NNaO3 and a molecular weight of 363.52 g/mol. Its IUPAC name is sodium (2S)-2-(heptadecanoylamino)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(heptadecanoylamino)propanoate
PubChem CID141395192
Molecular FormulaC20H38NNaO3
Molecular Weight363.52 g/mol
Exact Mass363.27
IUPAC Namesodium (2S)-2-(heptadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23)24;/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24);/q;+1/p-1/t18-;/m0./s1
InChIKeyYGNKFKLACBWOQM-FERBBOLQSA-M
XLogP1.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 51.12
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

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]octanamide
CID 162387449
2-(dodecanoylamino)propanoyl chloride
CID 146268547
2-(hexanoylamino)propanoic acid
CID 2828500
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
(2S)-2-(hexanoylamino)-2-hydroxyacetate
CID 135563672
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749
N-(1-amino-1-sulfanylidenepropan-2-yl)dodecanamide
CID 65449719
N-pentan-2-ylundecanamide
CID 173258559

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(heptadecanoylamino)propanoate?
The IUPAC name of sodium (2S)-2-(heptadecanoylamino)propanoate (CID 141395192) is sodium (2S)-2-(heptadecanoylamino)propanoate.
What is the SMILES notation for sodium (2S)-2-(heptadecanoylamino)propanoate?
The canonical SMILES for sodium (2S)-2-(heptadecanoylamino)propanoate is CCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(heptadecanoylamino)propanoate?
The InChIKey is YGNKFKLACBWOQM-FERBBOLQSA-M. The full InChI is InChI=1S/C20H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23)24;/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of sodium (2S)-2-(heptadecanoylamino)propanoate?
sodium (2S)-2-(heptadecanoylamino)propanoate has a molecular weight of 363.52 g/mol, XLogP of 1.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(heptadecanoylamino)propanoate is sourced from PubChem (CID 141395192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).