(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid

C11H22N2O4S — CID 146482916

IUPAC(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCCCCC(N[C@@H](C(=O)O)C(C)(C)SN=O)OC
InChIInChI=1S/C11H22N2O4S/c1-5-6-7-8(17-4)12-9(10(14)15)11(2,3)18-13-16/h8-9,12H,5-7H2,1-4H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyUBSVBMCSZOWTCH-GKAPJAKFSA-N
MW278.37 g/mol
LogP2.39
Rot. Bonds10

About (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid

(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid (PubChem CID 146482916) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid
PubChem CID146482916
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCCCCC(N[C@@H](C(=O)O)C(C)(C)SN=O)OC
InChIInChI=1S/C11H22N2O4S/c1-5-6-7-8(17-4)12-9(10(14)15)11(2,3)18-13-16/h8-9,12H,5-7H2,1-4H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyUBSVBMCSZOWTCH-GKAPJAKFSA-N
XLogP2.39
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methoxyhexanoic acid
CID 129373931
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
CID 87702087
CID 87702087
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
2-(methoxyamino)hexanoic acid
CID 103254320
2,2-dimethylheptan-3-ylcarbamic acid
CID 175434707
azane;2,7-dibutyloctanedioic acid
CID 174821009
1-methoxy-N-(1-methoxyethyl)ethanamine;2-undecylpropanedioic acid
CID 87299443
(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
CID 122044614
7-methoxy-2,2-dimethylundecanoic acid
CID 88582161
methyl 2,2,3-trimethylheptanoate
CID 87200659
(2-hydroxy-2-methylheptan-3-yl)carbamic acid
CID 90115591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
The IUPAC name of (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid (CID 146482916) is (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid is CCCCC(N[C@@H](C(=O)O)C(C)(C)SN=O)OC.
What is the InChIKey of (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
The InChIKey is UBSVBMCSZOWTCH-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-5-6-7-8(17-4)12-9(10(14)15)11(2,3)18-13-16/h8-9,12H,5-7H2,1-4H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid?
(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid is sourced from PubChem (CID 146482916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).