(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid

C13H25NO3S — CID 119193958

IUPAC(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
SMILESCCCCSC(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H25NO3S/c1-5-7-8-18-10(4)12(15)14-11(13(16)17)9(3)6-2/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t9-,10?,11-/m0/s1
InChIKeyJEWANMDEIMTCGC-JRUYECLLSA-N
MW275.41 g/mol
LogP2.52
Rot. Bonds9

About (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid (PubChem CID 119193958) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
PubChem CID119193958
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
SMILESCCCCSC(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H25NO3S/c1-5-7-8-18-10(4)12(15)14-11(13(16)17)9(3)6-2/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t9-,10?,11-/m0/s1
InChIKeyJEWANMDEIMTCGC-JRUYECLLSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.52
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

(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid
CID 119194057
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
CID 107144854
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
N-(1-aminohexan-2-yl)-2-butylsulfanylpropanamide
CID 119666195
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid (CID 119193958) is (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid is CCCCSC(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid?
The InChIKey is JEWANMDEIMTCGC-JRUYECLLSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-7-8-18-10(4)12(15)14-11(13(16)17)9(3)6-2/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 119193958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).