(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid

C19H37NO3S — CID 12019095

IUPAC(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18(19(22)23)20-17(2)21/h18H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t18-/m0/s1
InChIKeyQQSQNYJFRXSVOS-SFHVURJKSA-N
MW359.58 g/mol
LogP5.01
Rot. Bonds17

About (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid

(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid (PubChem CID 12019095) has the molecular formula C19H37NO3S and a molecular weight of 359.58 g/mol. Its IUPAC name is (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
PubChem CID12019095
Molecular FormulaC19H37NO3S
Molecular Weight359.58 g/mol
Exact Mass359.25
IUPAC Name(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18(19(22)23)20-17(2)21/h18H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t18-/m0/s1
InChIKeyQQSQNYJFRXSVOS-SFHVURJKSA-N
XLogP5.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.58
LogP ≤ 55.01
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-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
N-[(2R)-4-chloro-1-nonylsulfanyl-3-oxobutan-2-yl]acetamide
CID 12019108
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
2-acetamidotetracosanoic acid
CID 13224380
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid
CID 134306581
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid (CID 12019095) is (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid is CCCCCCCCCCCCCCSC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid?
The InChIKey is QQSQNYJFRXSVOS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18(19(22)23)20-17(2)21/h18H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t18-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid?
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid has a molecular weight of 359.58 g/mol, XLogP of 5.01, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid is sourced from PubChem (CID 12019095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).