2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid

C18H29N3O10S — CID 87233684

IUPAC2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid
SMILESCCOC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(N)C(=O)OCC
InChIInChI=1S/C18H29N3O10S/c1-3-30-15(25)8-20-16(26)11(9-32-12(17(27)28)7-14(23)24)21-13(22)6-5-10(19)18(29)31-4-2/h10-12H,3-9,19H2,1-2H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)
InChIKeyFVIIESMNDYVJSN-UHFFFAOYSA-N
MW479.51 g/mol
LogP-1.52
Rot. Bonds16

About 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid

2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid (PubChem CID 87233684) has the molecular formula C18H29N3O10S and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid
PubChem CID87233684
Molecular FormulaC18H29N3O10S
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid
SMILESCCOC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(N)C(=O)OCC
InChIInChI=1S/C18H29N3O10S/c1-3-30-15(25)8-20-16(26)11(9-32-12(17(27)28)7-14(23)24)21-13(22)6-5-10(19)18(29)31-4-2/h10-12H,3-9,19H2,1-2H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)
InChIKeyFVIIESMNDYVJSN-UHFFFAOYSA-N
XLogP-1.52
TPSA211.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid (CID 87233684) is 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid is CCOC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(N)C(=O)OCC.
What is the InChIKey of 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid?
The InChIKey is FVIIESMNDYVJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O10S/c1-3-30-15(25)8-20-16(26)11(9-32-12(17(27)28)7-14(23)24)21-13(22)6-5-10(19)18(29)31-4-2/h10-12H,3-9,19H2,1-2H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28).
What are the key properties of 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid?
2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid has a molecular weight of 479.51 g/mol, XLogP of -1.52, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanedioic acid is sourced from PubChem (CID 87233684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).