2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene

C23H36N2O7S — CID 67334740

IUPAC2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
SMILESC=CS(C)(=O)=O.CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O5.C3H6O2S/c1-4-5-11-16(19(24)25)21-18(23)17(12-14(2)3)22-20(26)27-13-15-9-7-6-8-10-15;1-3-6(2,4)5/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25);3H,1H2,2H3
InChIKeyVXCLJBVVQQJNEX-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.26
Rot. Bonds12

About 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene

2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene (PubChem CID 67334740) has the molecular formula C23H36N2O7S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene.

Molecular Properties

Compound Name2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
PubChem CID67334740
Molecular FormulaC23H36N2O7S
Molecular Weight484.62 g/mol
Exact Mass484.22
IUPAC Name2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
SMILESC=CS(C)(=O)=O.CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O5.C3H6O2S/c1-4-5-11-16(19(24)25)21-18(23)17(12-14(2)3)22-20(26)27-13-15-9-7-6-8-10-15;1-3-6(2,4)5/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25);3H,1H2,2H3
InChIKeyVXCLJBVVQQJNEX-UHFFFAOYSA-N
XLogP3.26
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 67333957
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
CID 67335724
CID 67335724
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene?
The IUPAC name of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene (CID 67334740) is 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene.
What is the SMILES notation for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene?
The canonical SMILES for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene is C=CS(C)(=O)=O.CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene?
The InChIKey is VXCLJBVVQQJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5.C3H6O2S/c1-4-5-11-16(19(24)25)21-18(23)17(12-14(2)3)22-20(26)27-13-15-9-7-6-8-10-15;1-3-6(2,4)5/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25);3H,1H2,2H3.
What are the key properties of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene?
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene has a molecular weight of 484.62 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene is sourced from PubChem (CID 67334740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).