(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid

C16H31NO2S — CID 175420241

IUPAC(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid
SMILESC=CCN(CCCCC)[C@@](CCC)(CCSC)C(=O)O
InChIInChI=1S/C16H31NO2S/c1-5-8-9-13-17(12-7-3)16(10-6-2,15(18)19)11-14-20-4/h7H,3,5-6,8-14H2,1-2,4H3,(H,18,19)/t16-/m0/s1
InChIKeyCZSRRSIEMRKVQS-INIZCTEOSA-N
MW301.50 g/mol
LogP4.04
Rot. Bonds13

About (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid

(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid (PubChem CID 175420241) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid
PubChem CID175420241
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid
SMILESC=CCN(CCCCC)[C@@](CCC)(CCSC)C(=O)O
InChIInChI=1S/C16H31NO2S/c1-5-8-9-13-17(12-7-3)16(10-6-2,15(18)19)11-14-20-4/h7H,3,5-6,8-14H2,1-2,4H3,(H,18,19)/t16-/m0/s1
InChIKeyCZSRRSIEMRKVQS-INIZCTEOSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.04
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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Related Compounds

(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
CID 175329642
(2S)-2-(didodecylamino)-2-octylpentanedioic acid
CID 175737801
2-[ethyl(propyl)amino]-2-propylpentanoic acid
CID 114990856
2-[dodecyl(ethyl)amino]-2,2-dihydroxyacetic acid
CID 174803700
2-[ethyl(prop-2-enyl)amino]-2,2-dihydroxyacetic acid
CID 87917847
2-ethyl-2-[hydroxy-(prop-2-enylamino)amino]pentanoic acid
CID 175257777
2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
CID 129286364
2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine
CID 141468529
2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid
CID 140671808
(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid
CID 175475828
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid (CID 175420241) is (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid is C=CCN(CCCCC)[C@@](CCC)(CCSC)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid?
The InChIKey is CZSRRSIEMRKVQS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-5-8-9-13-17(12-7-3)16(10-6-2,15(18)19)11-14-20-4/h7H,3,5-6,8-14H2,1-2,4H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid?
(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid has a molecular weight of 301.50 g/mol, XLogP of 4.04, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid is sourced from PubChem (CID 175420241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).