(2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide

C18H30N2O3S — CID 162629982

IUPAC(2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide
SMILESCCCOc1ccc(CCNC(=O)[C@@H](N)C(C)(C)SC)cc1OC
InChIInChI=1S/C18H30N2O3S/c1-6-11-23-14-8-7-13(12-15(14)22-4)9-10-20-17(21)16(19)18(2,3)24-5/h7-8,12,16H,6,9-11,19H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyHNWSSFWJDCIPHS-MRXNPFEDSA-N
MW354.52 g/mol
LogP2.61
Rot. Bonds10

About (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide

(2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide (PubChem CID 162629982) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide
PubChem CID162629982
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name(2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide
SMILESCCCOc1ccc(CCNC(=O)[C@@H](N)C(C)(C)SC)cc1OC
InChIInChI=1S/C18H30N2O3S/c1-6-11-23-14-8-7-13(12-15(14)22-4)9-10-20-17(21)16(19)18(2,3)24-5/h7-8,12,16H,6,9-11,19H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyHNWSSFWJDCIPHS-MRXNPFEDSA-N
XLogP2.61
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 131946358
(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 54099212
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983522
2-cyano-N-[2-(4-methoxy-3-propoxyphenyl)ethyl]acetamide
CID 22686514
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
2-[3-(3-methoxy-4-propoxyphenyl)propanoylamino]acetic acid
CID 92924035
4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
CID 9152045
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 42702912

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide (CID 162629982) is (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide is CCCOc1ccc(CCNC(=O)[C@@H](N)C(C)(C)SC)cc1OC.
What is the InChIKey of (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide?
The InChIKey is HNWSSFWJDCIPHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-6-11-23-14-8-7-13(12-15(14)22-4)9-10-20-17(21)16(19)18(2,3)24-5/h7-8,12,16H,6,9-11,19H2,1-5H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide?
(2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide has a molecular weight of 354.52 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-3-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 162629982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).