(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H35N3O5S — CID 125094209

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-7-19(3)26-25(30)20(4)27(16-21-12-14-22(33-5)15-13-21)24(29)17-28(34(6,31)32)23-11-9-8-10-18(23)2/h8-15,19-20H,7,16-17H2,1-6H3,(H,26,30)/t19-,20+/m1/s1
InChIKeyOUQCARZJWHULNW-UXHICEINSA-N
MW489.64 g/mol
LogP3.10
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125094209) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125094209
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-7-19(3)26-25(30)20(4)27(16-21-12-14-22(33-5)15-13-21)24(29)17-28(34(6,31)32)23-11-9-8-10-18(23)2/h8-15,19-20H,7,16-17H2,1-6H3,(H,26,30)/t19-,20+/m1/s1
InChIKeyOUQCARZJWHULNW-UXHICEINSA-N
XLogP3.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614615
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 100620685
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125099886
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100616406
(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-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125085665
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089246
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132732208
(2R)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100518373
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125074300
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125098261
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603540

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125094209) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is OUQCARZJWHULNW-UXHICEINSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-7-19(3)26-25(30)20(4)27(16-21-12-14-22(33-5)15-13-21)24(29)17-28(34(6,31)32)23-11-9-8-10-18(23)2/h8-15,19-20H,7,16-17H2,1-6H3,(H,26,30)/t19-,20+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 489.64 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125094209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).