(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid

C10H19NO3S — CID 18609315

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid
SMILESCCCN(C(=O)[C@H](C)CS)[C@H](C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-5-11(8(3)10(13)14)9(12)7(2)6-15/h7-8,15H,4-6H2,1-3H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyIYXSVYYCNHLFNZ-HTQZYQBOSA-N
MW233.33 g/mol
LogP1.26
Rot. Bonds6

About (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid (PubChem CID 18609315) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid
PubChem CID18609315
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid
SMILESCCCN(C(=O)[C@H](C)CS)[C@H](C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-5-11(8(3)10(13)14)9(12)7(2)6-15/h7-8,15H,4-6H2,1-3H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyIYXSVYYCNHLFNZ-HTQZYQBOSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 57061099
(2S)-2-[propan-2-yl(propyl)amino]propanoic acid
CID 151330879
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid
CID 54499347
butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
CID 87142167
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
N-butan-2-yl-2-methyl-N-propylpropanamide
CID 153425252
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
2-[cyclopropyl(propyl)amino]propanoic acid
CID 43270597
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853557
(2R)-2-[[propan-2-yl(propyl)carbamoyl]amino]propanoic acid
CID 78972056
(2S)-2-(diethylamino)propanoic acid
CID 18664197
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid (CID 18609315) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid is CCCN(C(=O)[C@H](C)CS)[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid?
The InChIKey is IYXSVYYCNHLFNZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-5-11(8(3)10(13)14)9(12)7(2)6-15/h7-8,15H,4-6H2,1-3H3,(H,13,14)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid is sourced from PubChem (CID 18609315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).