(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid

C9H17NO3S — CID 61131561

IUPAC(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
SMILESCCCCSCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyPFKLKXKSNHWRFI-ZETCQYMHSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds7

About (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid

(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid (PubChem CID 61131561) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
PubChem CID61131561
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
SMILESCCCCSCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyPFKLKXKSNHWRFI-ZETCQYMHSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
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

(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid
CID 103791009
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
2-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid (CID 61131561) is (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid is CCCCSCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid?
The InChIKey is PFKLKXKSNHWRFI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid?
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 61131561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).