sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate

C20H39N2NaO3 — CID 101026675

IUPACsodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate
SMILESCCCCCCCCCCCN[C@@H](CC(C)C)/C([O-])=N/[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C20H40N2O3.Na/c1-5-6-7-8-9-10-11-12-13-14-21-18(15-16(2)3)19(23)22-17(4)20(24)25;/h16-18,21H,5-15H2,1-4H3,(H,22,23)(H,24,25);/q;+1/p-1/t17-,18-;/m0./s1
InChIKeyFENGOAMUTKEFRC-APTPAJQOSA-M
MW378.53 g/mol
LogP0.76
Rot. Bonds16

About sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate

sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate (PubChem CID 101026675) has the molecular formula C20H39N2NaO3 and a molecular weight of 378.53 g/mol. Its IUPAC name is sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate.

Molecular Properties

Compound Namesodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate
PubChem CID101026675
Molecular FormulaC20H39N2NaO3
Molecular Weight378.53 g/mol
Exact Mass378.29
IUPAC Namesodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate
SMILESCCCCCCCCCCCN[C@@H](CC(C)C)/C([O-])=N/[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C20H40N2O3.Na/c1-5-6-7-8-9-10-11-12-13-14-21-18(15-16(2)3)19(23)22-17(4)20(24)25;/h16-18,21H,5-15H2,1-4H3,(H,22,23)(H,24,25);/q;+1/p-1/t17-,18-;/m0./s1
InChIKeyFENGOAMUTKEFRC-APTPAJQOSA-M
XLogP0.76
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
2-(5-hydroxypentylamino)-4-methylpentanoic acid
CID 62228109
sodium (2S)-2-(undecylamino)pentanoate
CID 102270355
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
disodium;2-(dodecylamino)butanedioate
CID 101484002
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
2-(decylamino)butanedioic acid
CID 11162902
2-(6-methylheptylamino)hexanoic acid
CID 150739984

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate?
The IUPAC name of sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate (CID 101026675) is sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate.
What is the SMILES notation for sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate?
The canonical SMILES for sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate is CCCCCCCCCCCN[C@@H](CC(C)C)/C([O-])=N/[C@@H](C)C(=O)O.[Na+].
What is the InChIKey of sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate?
The InChIKey is FENGOAMUTKEFRC-APTPAJQOSA-M. The full InChI is InChI=1S/C20H40N2O3.Na/c1-5-6-7-8-9-10-11-12-13-14-21-18(15-16(2)3)19(23)22-17(4)20(24)25;/h16-18,21H,5-15H2,1-4H3,(H,22,23)(H,24,25);/q;+1/p-1/t17-,18-;/m0./s1.
What are the key properties of sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate?
sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate has a molecular weight of 378.53 g/mol, XLogP of 0.76, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate is sourced from PubChem (CID 101026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).