2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid

C25H55N5O10S — CID 173214713

IUPAC2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid
SMILESCC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O
InChIInChI=1S/2C6H13NO2.C5H11NO2S.C5H11NO2.C3H7NO2/c1-4(2)3-5(7)6(8)9;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;1-2(4)3(5)6/h2*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);2H,4H2,1H3,(H,5,6)
InChIKeyQGQYKYJJKMDBJV-UHFFFAOYSA-N
MW617.81 g/mol
LogP0.51
Rot. Bonds13

About 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid

2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid (PubChem CID 173214713) has the molecular formula C25H55N5O10S and a molecular weight of 617.81 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid
PubChem CID173214713
Molecular FormulaC25H55N5O10S
Molecular Weight617.81 g/mol
Exact Mass617.37
IUPAC Name2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid
SMILESCC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O
InChIInChI=1S/2C6H13NO2.C5H11NO2S.C5H11NO2.C3H7NO2/c1-4(2)3-5(7)6(8)9;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;1-2(4)3(5)6/h2*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);2H,4H2,1H3,(H,5,6)
InChIKeyQGQYKYJJKMDBJV-UHFFFAOYSA-N
XLogP0.51
TPSA316.60 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 50.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;bis(2-amino-4-methylpentanoic acid)
CID 175377800
bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)
CID 175149891
tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 23551203
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-methylsulfanylbutanoic acid
CID 876
(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
(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70259627
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 173152121
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 173126229

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid?
The IUPAC name of 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) is 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid?
The canonical SMILES for 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid is CC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid?
The InChIKey is QGQYKYJJKMDBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13NO2.C5H11NO2S.C5H11NO2.C3H7NO2/c1-4(2)3-5(7)6(8)9;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;1-2(4)3(5)6/h2*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);2H,4H2,1H3,(H,5,6).
What are the key properties of 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid?
2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid has a molecular weight of 617.81 g/mol, XLogP of 0.51, 13 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid is sourced from PubChem (CID 173214713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).