2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C18H26N2O6 — CID 18785288

IUPAC2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
SMILESCCCCCCOc1ccc(C(C(N)=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C18H26N2O6/c1-2-3-4-5-10-26-14-8-6-13(7-9-14)17(18(19)25)20(11-15(21)22)12-16(23)24/h6-9,17H,2-5,10-12H2,1H3,(H2,19,25)(H,21,22)(H,23,24)
InChIKeyPDHIYYZGMSVNER-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.64
Rot. Bonds13

About 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 18785288) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
PubChem CID18785288
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
SMILESCCCCCCOc1ccc(C(C(N)=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C18H26N2O6/c1-2-3-4-5-10-26-14-8-6-13(7-9-14)17(18(19)25)20(11-15(21)22)12-16(23)24/h6-9,17H,2-5,10-12H2,1H3,(H2,19,25)(H,21,22)(H,23,24)
InChIKeyPDHIYYZGMSVNER-UHFFFAOYSA-N
XLogP1.64
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-[(4-butoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043977
bis(4-octoxyphenyl)methanol
CID 139262063
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 18785288) is 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid is CCCCCCOc1ccc(C(C(N)=O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is PDHIYYZGMSVNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-2-3-4-5-10-26-14-8-6-13(7-9-14)17(18(19)25)20(11-15(21)22)12-16(23)24/h6-9,17H,2-5,10-12H2,1H3,(H2,19,25)(H,21,22)(H,23,24).
What are the key properties of 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 366.41 g/mol, XLogP of 1.64, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 18785288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).