(2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid

C11H21NO3S — CID 88613565

IUPAC(2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](C)C(=O)O)C(C)S
InChIInChI=1S/C11H21NO3S/c1-6(2)5-9(8(4)16)10(13)12-7(3)11(14)15/h6-9,16H,5H2,1-4H3,(H,12,13)(H,14,15)/t7-,8?,9?/m0/s1
InChIKeyDUQKEDOSAAIZAL-UEJVZZJDSA-N
MW247.36 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid

(2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid (PubChem CID 88613565) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid
PubChem CID88613565
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](C)C(=O)O)C(C)S
InChIInChI=1S/C11H21NO3S/c1-6(2)5-9(8(4)16)10(13)12-7(3)11(14)15/h6-9,16H,5H2,1-4H3,(H,12,13)(H,14,15)/t7-,8?,9?/m0/s1
InChIKeyDUQKEDOSAAIZAL-UEJVZZJDSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
CID 11063423
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(2,6-dimethylheptan-4-ylamino)propanoic acid
CID 61499456
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 78972526
2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
CID 141023780
2-(2,3-dihydroxypropanoylamino)propanoic acid
CID 86130746
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 22702537
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid (CID 88613565) is (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid is CC(C)CC(C(=O)N[C@@H](C)C(=O)O)C(C)S.
What is the InChIKey of (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid?
The InChIKey is DUQKEDOSAAIZAL-UEJVZZJDSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-6(2)5-9(8(4)16)10(13)12-7(3)11(14)15/h6-9,16H,5H2,1-4H3,(H,12,13)(H,14,15)/t7-,8?,9?/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid?
(2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-2-(1-sulfanylethyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 88613565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).