(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid

C26H41NO7 — CID 154944884

IUPAC(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid
SMILESCCCCCCCCCCCCC(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C26H41NO7/c1-3-4-5-6-7-8-9-10-11-12-13-23(20-14-16-21(33-2)17-15-20)34-26(32)27-22(25(30)31)18-19-24(28)29/h14-17,22-23H,3-13,18-19H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t22-,23?/m0/s1
InChIKeyYYFGNMHTJZACBT-NQCNTLBGSA-N
MW479.61 g/mol
LogP6.09
Rot. Bonds19

About (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid

(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid (PubChem CID 154944884) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid
PubChem CID154944884
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC Name(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid
SMILESCCCCCCCCCCCCC(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C26H41NO7/c1-3-4-5-6-7-8-9-10-11-12-13-23(20-14-16-21(33-2)17-15-20)34-26(32)27-22(25(30)31)18-19-24(28)29/h14-17,22-23H,3-13,18-19H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t22-,23?/m0/s1
InChIKeyYYFGNMHTJZACBT-NQCNTLBGSA-N
XLogP6.09
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 56.09
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

2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
6-(4-methoxyphenyl)hexadecan-8-one
CID 132549472
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
CID 140523075
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid (CID 154944884) is (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid is CCCCCCCCCCCCC(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid?
The InChIKey is YYFGNMHTJZACBT-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H41NO7/c1-3-4-5-6-7-8-9-10-11-12-13-23(20-14-16-21(33-2)17-15-20)34-26(32)27-22(25(30)31)18-19-24(28)29/h14-17,22-23H,3-13,18-19H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t22-,23?/m0/s1.
What are the key properties of (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid?
(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid has a molecular weight of 479.61 g/mol, XLogP of 6.09, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 154944884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).