(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid

C12H25NO6S — CID 87787288

IUPAC(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid
SMILESCCCCCCC(=O)O.CS(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14O2.C5H11NO4S/c1-2-3-4-5-6-7(8)9;1-11(9,10)3-2-4(6)5(7)8/h2-6H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyVMKPOKIELXEESC-VWMHFEHESA-N
MW311.40 g/mol
LogP0.87
Rot. Bonds9

About (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid

(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid (PubChem CID 87787288) has the molecular formula C12H25NO6S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid
PubChem CID87787288
Molecular FormulaC12H25NO6S
Molecular Weight311.40 g/mol
Exact Mass311.14
IUPAC Name(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid
SMILESCCCCCCC(=O)O.CS(=O)(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14O2.C5H11NO4S/c1-2-3-4-5-6-7(8)9;1-11(9,10)3-2-4(6)5(7)8/h2-6H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyVMKPOKIELXEESC-VWMHFEHESA-N
XLogP0.87
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;dodecanoic acid
CID 175003829
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
2-aminopentanoic acid;pentanoic acid
CID 158644900
9-aminopentadecanoic acid
CID 87304604
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
decanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 86612385
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid (CID 87787288) is (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid is CCCCCCC(=O)O.CS(=O)(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid?
The InChIKey is VMKPOKIELXEESC-VWMHFEHESA-N. The full InChI is InChI=1S/C7H14O2.C5H11NO4S/c1-2-3-4-5-6-7(8)9;1-11(9,10)3-2-4(6)5(7)8/h2-6H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid?
(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid has a molecular weight of 311.40 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid is sourced from PubChem (CID 87787288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).