(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid

C9H17NO3S — CID 145294959

IUPAC(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
SMILESCC(S)CCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-6(14)4-5-8(11)10(3)7(2)9(12)13/h6-7,14H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m0/s1
InChIKeyVLGLDAZEDISRRL-MLWJPKLSSA-N
MW219.31 g/mol
LogP1.02
Rot. Bonds5

About (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid

(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid (PubChem CID 145294959) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
PubChem CID145294959
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
SMILESCC(S)CCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-6(14)4-5-8(11)10(3)7(2)9(12)13/h6-7,14H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m0/s1
InChIKeyVLGLDAZEDISRRL-MLWJPKLSSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.02
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-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
CID 118568669
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
CID 121390047
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
2-[[2-(tert-butylamino)acetyl]-methylamino]propanoic acid
CID 79256717
(2R)-2-[methyl-[(3R)-3-methylhexanoyl]amino]propanoic acid
CID 97233974
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 62627813
2-[methyl(3,5,5-trimethylhexanoyl)amino]propanoic acid
CID 62625837
2-[but-3-enoyl(methyl)amino]propanoic acid
CID 62679875

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid (CID 145294959) is (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid is CC(S)CCC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid?
The InChIKey is VLGLDAZEDISRRL-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6(14)4-5-8(11)10(3)7(2)9(12)13/h6-7,14H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid?
(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid is sourced from PubChem (CID 145294959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).