benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate

C22H27NO5S — CID 155703471

IUPACbenzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5S/c1-17(2)15-20(22(25)28-16-18-9-5-3-6-10-18)23-21(24)13-14-29(26,27)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyWYZSTJGYPZJPAC-FQEVSTJZSA-N
MW417.53 g/mol
LogP3.12
Rot. Bonds10

About benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate

benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate (PubChem CID 155703471) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
PubChem CID155703471
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namebenzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO5S/c1-17(2)15-20(22(25)28-16-18-9-5-3-6-10-18)23-21(24)13-14-29(26,27)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyWYZSTJGYPZJPAC-FQEVSTJZSA-N
XLogP3.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
CID 10894222
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
CID 9375743
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate (CID 155703471) is benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate?
The InChIKey is WYZSTJGYPZJPAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17(2)15-20(22(25)28-16-18-9-5-3-6-10-18)23-21(24)13-14-29(26,27)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate?
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate has a molecular weight of 417.53 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 155703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).