(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid

C27H59N5O14S4 — CID 67762243

IUPAC(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid
SMILESC[C@H](N)C(=O)O.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1
InChIInChI=1S/4C6H13NO3S.C3H7NO2/c4*8-11(9,10)7-6-4-2-1-3-5-6;1-2(4)3(5)6/h4*6-7H,1-5H2,(H,8,9,10);2H,4H2,1H3,(H,5,6)/t;;;;2-/m....0/s1
InChIKeyNDJLTHXIGMWMMM-AUNMYQSKSA-N
MW806.06 g/mol
LogP2.26
Rot. Bonds9

About (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid

(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid (PubChem CID 67762243) has the molecular formula C27H59N5O14S4 and a molecular weight of 806.06 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid
PubChem CID67762243
Molecular FormulaC27H59N5O14S4
Molecular Weight806.06 g/mol
Exact Mass805.29
IUPAC Name(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid
SMILESC[C@H](N)C(=O)O.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1
InChIInChI=1S/4C6H13NO3S.C3H7NO2/c4*8-11(9,10)7-6-4-2-1-3-5-6;1-2(4)3(5)6/h4*6-7H,1-5H2,(H,8,9,10);2H,4H2,1H3,(H,5,6)/t;;;;2-/m....0/s1
InChIKeyNDJLTHXIGMWMMM-AUNMYQSKSA-N
XLogP2.26
TPSA328.92 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.06
LogP ≤ 52.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

cyclononylsulfamic acid
CID 67135870
CID 68761393
CID 68761393
cyclohexylsulfamic acid;hydrochloride
CID 67875894
cyclopentylsulfamic acid
CID 21123026
cyclohexylsulfamic acid;pyridine
CID 67576089
2-aminopropanoic acid;methylcyclohexane
CID 145362127
cyclohexylsulfamic acid;octadecanoic acid
CID 158910337
(2S)-2-aminopropanoic acid;sulfuric acid
CID 56932726
methyl 2-(cyclohexylsulfamoyl)propanoate
CID 63362940
N-cyclodecylpropane-2-sulfonamide
CID 131977128
CID 67466393
CID 67466393
CID 86589108
CID 86589108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid?
The IUPAC name of (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid (CID 67762243) is (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid.
What is the SMILES notation for (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid?
The canonical SMILES for (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid is C[C@H](N)C(=O)O.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.O=S(=O)(O)NC1CCCCC1.
What is the InChIKey of (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid?
The InChIKey is NDJLTHXIGMWMMM-AUNMYQSKSA-N. The full InChI is InChI=1S/4C6H13NO3S.C3H7NO2/c4*8-11(9,10)7-6-4-2-1-3-5-6;1-2(4)3(5)6/h4*6-7H,1-5H2,(H,8,9,10);2H,4H2,1H3,(H,5,6)/t;;;;2-/m....0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid?
(2S)-2-aminopropanoic acid;cyclohexylsulfamic acid has a molecular weight of 806.06 g/mol, XLogP of 2.26, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;cyclohexylsulfamic acid is sourced from PubChem (CID 67762243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).