methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate

C23H30N2O6S — CID 175053137

IUPACmethyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)cc1)C(C)(C)N
InChIInChI=1S/C23H30N2O6S/c1-23(2,24)20(22(27)30-3)25-21(26)18-8-6-16(7-9-18)17-10-12-19(13-11-17)31-14-5-15-32(4,28)29/h6-13,20H,5,14-15,24H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyGCSYTLQTYCNSFH-HXUWFJFHSA-N
MW462.57 g/mol
LogP2.18
Rot. Bonds10

About methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate

methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate (PubChem CID 175053137) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
PubChem CID175053137
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Namemethyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)cc1)C(C)(C)N
InChIInChI=1S/C23H30N2O6S/c1-23(2,24)20(22(27)30-3)25-21(26)18-8-6-16(7-9-18)17-10-12-19(13-11-17)31-14-5-15-32(4,28)29/h6-13,20H,5,14-15,24H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyGCSYTLQTYCNSFH-HXUWFJFHSA-N
XLogP2.18
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-3-amino-1-hydroxy-1-(hydroxyamino)-3-methylbutan-2-yl]-4-[4-(3-methylsulfonylpropoxy)phenyl]benzamide
CID 175053344
methyl (2S)-3-amino-2-[[4-(2-aminophenyl)benzoyl]amino]-3-methylbutanoate
CID 66634538
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
4-[4-(3-chloropropoxy)phenyl]-N-propan-2-ylbenzamide
CID 18354763
4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 4274925
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid
CID 170211568
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
CID 138705990
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate (CID 175053137) is methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)cc1)C(C)(C)N.
What is the InChIKey of methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate?
The InChIKey is GCSYTLQTYCNSFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-23(2,24)20(22(27)30-3)25-21(26)18-8-6-16(7-9-18)17-10-12-19(13-11-17)31-14-5-15-32(4,28)29/h6-13,20H,5,14-15,24H2,1-4H3,(H,25,26)/t20-/m1/s1.
What are the key properties of methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate?
methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate has a molecular weight of 462.57 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate is sourced from PubChem (CID 175053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).