(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide

C24H32N2O3S — CID 100604462

IUPAC(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C24H32N2O3S/c1-4-15-25-24(28)22(5-2)26(18-19-10-9-11-20(17-19)29-3)23(27)14-16-30-21-12-7-6-8-13-21/h6-13,17,22H,4-5,14-16,18H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyMXJRDKFEOZSBAX-QFIPXVFZSA-N
MW428.60 g/mol
LogP4.51
Rot. Bonds12

About (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide

(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide (PubChem CID 100604462) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
PubChem CID100604462
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C24H32N2O3S/c1-4-15-25-24(28)22(5-2)26(18-19-10-9-11-20(17-19)29-3)23(27)14-16-30-21-12-7-6-8-13-21/h6-13,17,22H,4-5,14-16,18H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyMXJRDKFEOZSBAX-QFIPXVFZSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132718723
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
(2R)-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100577478
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132710589
(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100516598
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
2-[(2,6-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132676981
2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132664125
(2S)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100610257
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide (CID 100604462) is (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide?
The InChIKey is MXJRDKFEOZSBAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-4-15-25-24(28)22(5-2)26(18-19-10-9-11-20(17-19)29-3)23(27)14-16-30-21-12-7-6-8-13-21/h6-13,17,22H,4-5,14-16,18H2,1-3H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide?
(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide has a molecular weight of 428.60 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100604462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).