sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate

C22H40NNaO3 — CID 141400663

IUPACsodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)[O-])C(C)C.[Na+]
InChIInChI=1S/C22H41NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26;/h17-19,21H,4-16H2,1-3H3,(H,23,24)(H,25,26);/q;+1/p-1/t21-;/m0./s1
InChIKeyXLULNRXUVMEPNY-BOXHHOBZSA-M
MW389.56 g/mol
LogP1.53
Rot. Bonds17

About sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate

sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate (PubChem CID 141400663) has the molecular formula C22H40NNaO3 and a molecular weight of 389.56 g/mol. Its IUPAC name is sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate
PubChem CID141400663
Molecular FormulaC22H40NNaO3
Molecular Weight389.56 g/mol
Exact Mass389.29
IUPAC Namesodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)[O-])C(C)C.[Na+]
InChIInChI=1S/C22H41NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26;/h17-19,21H,4-16H2,1-3H3,(H,23,24)(H,25,26);/q;+1/p-1/t21-;/m0./s1
InChIKeyXLULNRXUVMEPNY-BOXHHOBZSA-M
XLogP1.53
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide
CID 102116504
manganese(2+);bis(undec-2-enoate)
CID 89315247
(Z)-N-(2-methylpropyl)dec-2-enamide
CID 140519128
N-hexan-2-yl-18-hydroxyoctadec-2-enamide
CID 123745631
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
CID 139685385
lead(2+);bis(undec-2-enoate)
CID 87254257
magnesium bis(dec-2-enoate)
CID 159853408
azanium dec-2-enoate
CID 162335967
lithium nonadec-2-enoate
CID 139791513
N-(2-methylbutyl)dodec-2-enamide
CID 163098446
neodymium(3+);tris(oct-2-enoate)
CID 158634826

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate?
The IUPAC name of sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate (CID 141400663) is sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate.
What is the SMILES notation for sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate?
The canonical SMILES for sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate is CCCCCCCCCCCCCCC=CC(=O)N[C@H](C(=O)[O-])C(C)C.[Na+].
What is the InChIKey of sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate?
The InChIKey is XLULNRXUVMEPNY-BOXHHOBZSA-M. The full InChI is InChI=1S/C22H41NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26;/h17-19,21H,4-16H2,1-3H3,(H,23,24)(H,25,26);/q;+1/p-1/t21-;/m0./s1.
What are the key properties of sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate?
sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate has a molecular weight of 389.56 g/mol, XLogP of 1.53, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate is sourced from PubChem (CID 141400663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).