3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid

C12H23NO3S — CID 60831611

IUPAC3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
SMILESCCCCSCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO3S/c1-4-5-8-17-9-11(14)13(10(2)3)7-6-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyBRMFDTRCQKURRU-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds9

About 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid

3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid (PubChem CID 60831611) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
PubChem CID60831611
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
SMILESCCCCSCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO3S/c1-4-5-8-17-9-11(14)13(10(2)3)7-6-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyBRMFDTRCQKURRU-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
CID 60827913
ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate
CID 54900902
3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
CID 120520184
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
CID 43356278
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60832820
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 82009881
2-butylsulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 61236004
3-[(2-methoxyacetyl)-propan-2-ylamino]propanoic acid
CID 61276954
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid (CID 60831611) is 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid is CCCCSCC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid?
The InChIKey is BRMFDTRCQKURRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-5-8-17-9-11(14)13(10(2)3)7-6-12(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid?
3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).