(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide

C24H33N3O5S — CID 125093939

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O5S/c1-6-18(2)25-24(29)19(3)26(16-20-11-10-14-22(15-20)32-4)23(28)17-27(33(5,30)31)21-12-8-7-9-13-21/h7-15,18-19H,6,16-17H2,1-5H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyOQEDSJXVCSSEGF-OALUTQOASA-N
MW475.61 g/mol
LogP2.79
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125093939) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125093939
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O5S/c1-6-18(2)25-24(29)19(3)26(16-20-11-10-14-22(15-20)32-4)23(28)17-27(33(5,30)31)21-12-8-7-9-13-21/h7-15,18-19H,6,16-17H2,1-5H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyOQEDSJXVCSSEGF-OALUTQOASA-N
XLogP2.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093938
(2R)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518318
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125072335
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602912
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125093932
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132734820
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125096453
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518340
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125088291
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603211
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125074300
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125072330

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125093939) is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is OQEDSJXVCSSEGF-OALUTQOASA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-6-18(2)25-24(29)19(3)26(16-20-11-10-14-22(15-20)32-4)23(28)17-27(33(5,30)31)21-12-8-7-9-13-21/h7-15,18-19H,6,16-17H2,1-5H3,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 475.61 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125093939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).