(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)

C20H29NO8S2 — CID 175907488

IUPAC(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
SMILESCC(C)C[C@H](N)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C6H13NO2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3-5(7)6(8)9/h2*2-5H,1H3,(H,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/t;;5-/m..0/s1
InChIKeyBQKYJLHLNZCHNS-BYOYUIHVSA-N
MW475.59 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)

(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid) (PubChem CID 175907488) has the molecular formula C20H29NO8S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
PubChem CID175907488
Molecular FormulaC20H29NO8S2
Molecular Weight475.59 g/mol
Exact Mass475.13
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
SMILESCC(C)C[C@H](N)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C6H13NO2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3-5(7)6(8)9/h2*2-5H,1H3,(H,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/t;;5-/m..0/s1
InChIKeyBQKYJLHLNZCHNS-BYOYUIHVSA-N
XLogP2.93
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid
CID 90134523
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
CID 22866696
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
CID 160737709
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607
tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid
CID 174441504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid) (CID 175907488) is (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid) is CC(C)C[C@H](N)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)?
The InChIKey is BQKYJLHLNZCHNS-BYOYUIHVSA-N. The full InChI is InChI=1S/2C7H8O3S.C6H13NO2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3-5(7)6(8)9/h2*2-5H,1H3,(H,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/t;;5-/m..0/s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)?
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid) has a molecular weight of 475.59 g/mol, XLogP of 2.93, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 175907488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).