(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid

C10H19NO3S — CID 103791009

IUPAC(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid
SMILESCCCCSCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-3-4-6-15-7-5-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyHPQVQLZWKZMPMD-QMMMGPOBSA-N
MW233.33 g/mol
LogP1.50
Rot. Bonds8

About (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid

(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid (PubChem CID 103791009) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid
PubChem CID103791009
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid
SMILESCCCCSCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-3-4-6-15-7-5-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyHPQVQLZWKZMPMD-QMMMGPOBSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.50
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

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CID 61131561
2-(3-ethylsulfanylpropanoylamino)propanoic acid
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CID 2828500
(2S)-2-(heptanoylamino)propanoic acid
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2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402
(2R)-2-(3-methylsulfanylpropanoylamino)propanoic acid
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(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2S)-2-(3-decoxypropanoylamino)propanoic acid
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5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid (CID 103791009) is (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid is CCCCSCCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid?
The InChIKey is HPQVQLZWKZMPMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-3-4-6-15-7-5-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid?
(2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 103791009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).