(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid

C25H49NO3S — CID 89028198

IUPAC(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
InChIInChI=1S/C25H49NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h19-22,24H,7-18H2,1-6H3,(H,26,27)(H,28,29)/t20?,21?,22?,24-/m0/s1
InChIKeyVTGZUHWPERPKSM-QLEIAVNASA-N
MW443.74 g/mol
LogP6.77
Rot. Bonds19

About (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid (PubChem CID 89028198) has the molecular formula C25H49NO3S and a molecular weight of 443.74 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
PubChem CID89028198
Molecular FormulaC25H49NO3S
Molecular Weight443.74 g/mol
Exact Mass443.34
IUPAC Name(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
InChIInChI=1S/C25H49NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h19-22,24H,7-18H2,1-6H3,(H,26,27)(H,28,29)/t20?,21?,22?,24-/m0/s1
InChIKeyVTGZUHWPERPKSM-QLEIAVNASA-N
XLogP6.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 81093475
4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 52938613
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
CID 167642969
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid (CID 89028198) is (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
The InChIKey is VTGZUHWPERPKSM-QLEIAVNASA-N. The full InChI is InChI=1S/C25H49NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h19-22,24H,7-18H2,1-6H3,(H,26,27)(H,28,29)/t20?,21?,22?,24-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid has a molecular weight of 443.74 g/mol, XLogP of 6.77, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid is sourced from PubChem (CID 89028198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).