(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C34H66N4O8S2 — CID 18664344

IUPAC(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C18H31NO2S.C6H13NO2.C5H11NO2S.C5H11NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/b15-9+,16-11+;;;/t17-;4-,5-;2*4-/m0000/s1
InChIKeyUANFZXWURNCYGL-BKFRLSRYSA-N
MW723.06 g/mol
LogP5.20
Rot. Bonds20

About (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 18664344) has the molecular formula C34H66N4O8S2 and a molecular weight of 723.06 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID18664344
Molecular FormulaC34H66N4O8S2
Molecular Weight723.06 g/mol
Exact Mass722.43
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C18H31NO2S.C6H13NO2.C5H11NO2S.C5H11NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/b15-9+,16-11+;;;/t17-;4-,5-;2*4-/m0000/s1
InChIKeyUANFZXWURNCYGL-BKFRLSRYSA-N
XLogP5.20
TPSA253.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 55.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)
CID 175149891
2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid
CID 173214713
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 58167730
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87301259
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 18664344) is (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is UANFZXWURNCYGL-BKFRLSRYSA-N. The full InChI is InChI=1S/C18H31NO2S.C6H13NO2.C5H11NO2S.C5H11NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/b15-9+,16-11+;;;/t17-;4-,5-;2*4-/m0000/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 723.06 g/mol, XLogP of 5.20, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 18664344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).