(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid

C25H51NO2S — CID 150539121

IUPAC(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CC)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C25H51NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(5-2)24(25(27)28)21-23-29-3/h24H,4-23H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyIFMNMYYQSSVHDV-DEOSSOPVSA-N
MW429.76 g/mol
LogP7.78
Rot. Bonds23

About (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 150539121) has the molecular formula C25H51NO2S and a molecular weight of 429.76 g/mol. Its IUPAC name is (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID150539121
Molecular FormulaC25H51NO2S
Molecular Weight429.76 g/mol
Exact Mass429.36
IUPAC Name(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CC)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C25H51NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(5-2)24(25(27)28)21-23-29-3/h24H,4-23H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyIFMNMYYQSSVHDV-DEOSSOPVSA-N
XLogP7.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 57.78
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

n,s-Dioctyl-(d)-penicillamine
CID 54479221
N-octyl-l-methionine
CID 87777598
n,s-Dioctyl-d-penicillamine
CID 129724199
N-decyl-l-methionine
CID 129716838
N,N-dioctyl-d-penicillamine
CID 129850054
2-(Dodecylamino)-4-methylsulfanylbutanoic acid
CID 17867025
4-Methylsulfanyl-2-(octadecylamino)butanoic acid
CID 21735151
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid
CID 22811830
(2S)-4-ethylsulfanyl-2-(tetradecan-4-ylamino)butanoic acid
CID 22816618
(2S)-2-(dodecylamino)-4-methylsulfanylbutanoic acid
CID 53702299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid (CID 150539121) is (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid is CCCCCCCCCCCCCCCCCCN(CC)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IFMNMYYQSSVHDV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H51NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(5-2)24(25(27)28)21-23-29-3/h24H,4-23H2,1-3H3,(H,27,28)/t24-/m0/s1.
What are the key properties of (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 429.76 g/mol, XLogP of 7.78, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 150539121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).