(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid

C21H46N4O4 — CID 87338408

IUPAC(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)N(CCN)CCN.C[C@H](N)C(=O)O
InChIInChI=1S/C18H39N3O2.C3H7NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(18(22)23)21(15-13-19)16-14-20;1-2(4)3(5)6/h17H,2-16,19-20H2,1H3,(H,22,23);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeySLFOTBCYUWRYBW-WNQIDUERSA-N
MW418.62 g/mol
LogP2.39
Rot. Bonds18

About (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid

(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid (PubChem CID 87338408) has the molecular formula C21H46N4O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid
PubChem CID87338408
Molecular FormulaC21H46N4O4
Molecular Weight418.62 g/mol
Exact Mass418.35
IUPAC Name(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)N(CCN)CCN.C[C@H](N)C(=O)O
InChIInChI=1S/C18H39N3O2.C3H7NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(18(22)23)21(15-13-19)16-14-20;1-2(4)3(5)6/h17H,2-16,19-20H2,1H3,(H,22,23);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeySLFOTBCYUWRYBW-WNQIDUERSA-N
XLogP2.39
TPSA155.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 158112465
CID 158112465
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
2-(diethylamino)heptanoic acid
CID 43803668
(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
CID 158745889
2-(diethylamino)-6-[dodecyl(ethyl)amino]hexanoic acid
CID 155231128
2-(dimethylamino)tetracosanoic acid
CID 19101458
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid?
The IUPAC name of (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid (CID 87338408) is (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid.
What is the SMILES notation for (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid?
The canonical SMILES for (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid is CCCCCCCCCCCCC(C(=O)O)N(CCN)CCN.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid?
The InChIKey is SLFOTBCYUWRYBW-WNQIDUERSA-N. The full InChI is InChI=1S/C18H39N3O2.C3H7NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(18(22)23)21(15-13-19)16-14-20;1-2(4)3(5)6/h17H,2-16,19-20H2,1H3,(H,22,23);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid?
(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid has a molecular weight of 418.62 g/mol, XLogP of 2.39, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid is sourced from PubChem (CID 87338408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).