4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C22H41N3O7S2 — CID 134174564

IUPAC4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CSC[C@@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C
InChIInChI=1S/C22H41N3O7S2/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t16-/m1/s1
InChIKeyJYPHGEIIJFCUSQ-MRXNPFEDSA-N
MW523.72 g/mol
LogP1.20
Rot. Bonds15

About 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134174564) has the molecular formula C22H41N3O7S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID134174564
Molecular FormulaC22H41N3O7S2
Molecular Weight523.72 g/mol
Exact Mass523.24
IUPAC Name4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CSC[C@@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C
InChIInChI=1S/C22H41N3O7S2/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t16-/m1/s1
InChIKeyJYPHGEIIJFCUSQ-MRXNPFEDSA-N
XLogP1.20
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 134174564) is 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)CSC[C@@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C.
What is the InChIKey of 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JYPHGEIIJFCUSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H41N3O7S2/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t16-/m1/s1.
What are the key properties of 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 523.72 g/mol, XLogP of 1.20, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134174564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).