sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate

C16H30NNaO2 — CID 87731672

IUPACsodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate
SMILESC=CCCCCCCCCCN[C@H](C(=O)[O-])C(C)C.[Na+]
InChIInChI=1S/C16H31NO2.Na/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19;/h4,14-15,17H,1,5-13H2,2-3H3,(H,18,19);/q;+1/p-1/t15-;/m0./s1
InChIKeyPFDAPDAUYCEABT-RSAXXLAASA-M
MW291.41 g/mol
LogP-0.34
Rot. Bonds13

About sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate

sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate (PubChem CID 87731672) has the molecular formula C16H30NNaO2 and a molecular weight of 291.41 g/mol. Its IUPAC name is sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate.

Molecular Properties

Compound Namesodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate
PubChem CID87731672
Molecular FormulaC16H30NNaO2
Molecular Weight291.41 g/mol
Exact Mass291.22
IUPAC Namesodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate
SMILESC=CCCCCCCCCCN[C@H](C(=O)[O-])C(C)C.[Na+]
InChIInChI=1S/C16H31NO2.Na/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19;/h4,14-15,17H,1,5-13H2,2-3H3,(H,18,19);/q;+1/p-1/t15-;/m0./s1
InChIKeyPFDAPDAUYCEABT-RSAXXLAASA-M
XLogP-0.34
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate?
The IUPAC name of sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate (CID 87731672) is sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate.
What is the SMILES notation for sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate?
The canonical SMILES for sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate is C=CCCCCCCCCCN[C@H](C(=O)[O-])C(C)C.[Na+].
What is the InChIKey of sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate?
The InChIKey is PFDAPDAUYCEABT-RSAXXLAASA-M. The full InChI is InChI=1S/C16H31NO2.Na/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19;/h4,14-15,17H,1,5-13H2,2-3H3,(H,18,19);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate?
sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate has a molecular weight of 291.41 g/mol, XLogP of -0.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-methyl-2-(undec-10-enylamino)butanoate is sourced from PubChem (CID 87731672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).