2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid

C18H22N2O8 — CID 171384868

IUPAC2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14?/m1/s1
InChIKeyPYWFNNQXNYDLNV-KWCCSABGSA-N
MW394.38 g/mol
LogP-0.54
Rot. Bonds10

About 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid

2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 171384868) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID171384868
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14?/m1/s1
InChIKeyPYWFNNQXNYDLNV-KWCCSABGSA-N
XLogP-0.54
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid (CID 171384868) is 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is PYWFNNQXNYDLNV-KWCCSABGSA-N. The full InChI is InChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14?/m1/s1.
What are the key properties of 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid?
2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 394.38 g/mol, XLogP of -0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-[bis(carboxymethyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 171384868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).