(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid

C11H21NO3S — CID 107774664

IUPAC(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
SMILESCCCC(C)CSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-8(2)6-16-7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t8?,10-/m0/s1
InChIKeyJKXBANHFEPSTAY-HTLJXXAVSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds8

About (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid (PubChem CID 107774664) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
PubChem CID107774664
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
SMILESCCCC(C)CSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-8(2)6-16-7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t8?,10-/m0/s1
InChIKeyJKXBANHFEPSTAY-HTLJXXAVSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid
CID 122197275
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
CID 107773647
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid (CID 107774664) is (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid is CCCC(C)CSC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid?
The InChIKey is JKXBANHFEPSTAY-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-5-8(2)6-16-7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t8?,10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid is sourced from PubChem (CID 107774664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).