methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate

C15H22N2O5S — CID 119814799

IUPACmethyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
SMILESCCCC(C)(N)C(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-5-6-15(2,16)14(19)17-11-7-10(13(18)22-3)8-12(9-11)23(4,20)21/h7-9H,5-6,16H2,1-4H3,(H,17,19)
InChIKeyDUVLNVPIYSTWKI-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.33
Rot. Bonds6

About methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate

methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate (PubChem CID 119814799) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
PubChem CID119814799
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
SMILESCCCC(C)(N)C(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-5-6-15(2,16)14(19)17-11-7-10(13(18)22-3)8-12(9-11)23(4,20)21/h7-9H,5-6,16H2,1-4H3,(H,17,19)
InChIKeyDUVLNVPIYSTWKI-UHFFFAOYSA-N
XLogP1.33
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777
2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-2-methylpentanamide
CID 81433265
methyl N-[4-[(2-amino-2-methylpentanoyl)amino]phenyl]carbamate
CID 60848240
methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814788
2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylpentanamide
CID 60848779
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
2-amino-2-methyl-N-(6-methylsulfonyl-3-pyridinyl)pentanamide
CID 54928443
methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119341449
4-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61156660
5-[(2-amino-2-methylpentanoyl)amino]-2,3-dimethylbenzoic acid
CID 63020011
2-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylpentanamide;hydrochloride
CID 119764617
2-amino-N-(3-bromophenyl)-2-methylpentanamide
CID 60847337

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate?
The IUPAC name of methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate (CID 119814799) is methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate is CCCC(C)(N)C(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate?
The InChIKey is DUVLNVPIYSTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-6-15(2,16)14(19)17-11-7-10(13(18)22-3)8-12(9-11)23(4,20)21/h7-9H,5-6,16H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate?
methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate has a molecular weight of 342.42 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate is sourced from PubChem (CID 119814799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).