2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid

C22H38N4O10S2 — CID 58773683

IUPAC2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid
SMILESCOC(=O)C(CCSC)NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(CCSC)C(=O)OC)CC(=O)O
InChIInChI=1S/C22H38N4O10S2/c1-35-21(33)15(5-9-37-3)23-17(27)11-25(13-19(29)30)7-8-26(14-20(31)32)12-18(28)24-16(6-10-38-4)22(34)36-2/h15-16H,5-14H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKeyRDXIQWWKXOTQFK-UHFFFAOYSA-N
MW582.70 g/mol
LogP-1.42
Rot. Bonds21

About 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid (PubChem CID 58773683) has the molecular formula C22H38N4O10S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid
PubChem CID58773683
Molecular FormulaC22H38N4O10S2
Molecular Weight582.70 g/mol
Exact Mass582.20
IUPAC Name2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid
SMILESCOC(=O)C(CCSC)NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(CCSC)C(=O)OC)CC(=O)O
InChIInChI=1S/C22H38N4O10S2/c1-35-21(33)15(5-9-37-3)23-17(27)11-25(13-19(29)30)7-8-26(14-20(31)32)12-18(28)24-16(6-10-38-4)22(34)36-2/h15-16H,5-14H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKeyRDXIQWWKXOTQFK-UHFFFAOYSA-N
XLogP-1.42
TPSA191.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid (CID 58773683) is 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid is COC(=O)C(CCSC)NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(CCSC)C(=O)OC)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is RDXIQWWKXOTQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O10S2/c1-35-21(33)15(5-9-37-3)23-17(27)11-25(13-19(29)30)7-8-26(14-20(31)32)12-18(28)24-16(6-10-38-4)22(34)36-2/h15-16H,5-14H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32).
What are the key properties of 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 582.70 g/mol, XLogP of -1.42, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 58773683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).