(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid

C10H17NO3S — CID 103790459

IUPAC(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/SC)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-4-7(2)9(10(13)14)11-8(12)5-6-15-3/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14)/b6-5+/t7-,9-/m0/s1
InChIKeyBKTVGGUMBBMMPF-PCAUVNBSSA-N
MW231.32 g/mol
LogP1.48
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid (PubChem CID 103790459) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
PubChem CID103790459
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/SC)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-4-7(2)9(10(13)14)11-8(12)5-6-15-3/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14)/b6-5+/t7-,9-/m0/s1
InChIKeyBKTVGGUMBBMMPF-PCAUVNBSSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
CID 139812822
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43356410
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid (CID 103790459) is (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)/C=C/SC)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid?
The InChIKey is BKTVGGUMBBMMPF-PCAUVNBSSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-4-7(2)9(10(13)14)11-8(12)5-6-15-3/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14)/b6-5+/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 103790459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).