2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid

C18H26N2O7 — CID 20812618

IUPAC2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
SMILESCCCN(CCOC)c1ccc(OC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H26N2O7/c1-3-10-20(11-12-26-2)13-4-6-14(7-5-13)27-18(25)19-15(17(23)24)8-9-16(21)22/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,21,22)(H,23,24)
InChIKeyIMROUWOQRDATRY-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.96
Rot. Bonds12

About 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid

2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid (PubChem CID 20812618) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
PubChem CID20812618
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
SMILESCCCN(CCOC)c1ccc(OC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H26N2O7/c1-3-10-20(11-12-26-2)13-4-6-14(7-5-13)27-18(25)19-15(17(23)24)8-9-16(21)22/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,21,22)(H,23,24)
InChIKeyIMROUWOQRDATRY-UHFFFAOYSA-N
XLogP1.96
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid with MolForge

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Related Compounds

ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
CID 158542670
(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane
CID 161406476
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 59325911
[4-[bis(2-methoxyethyl)amino]phenyl] N-pentan-2-ylcarbamate
CID 20812634
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916
(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
CID 58617944
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
CID 167031138
(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
CID 11215139
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid (CID 20812618) is 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid is CCCN(CCOC)c1ccc(OC(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The InChIKey is IMROUWOQRDATRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7/c1-3-10-20(11-12-26-2)13-4-6-14(7-5-13)27-18(25)19-15(17(23)24)8-9-16(21)22/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,21,22)(H,23,24).
What are the key properties of 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid?
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid has a molecular weight of 382.41 g/mol, XLogP of 1.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 20812618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).