(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid

C26H40N2O6 — CID 173100552

IUPAC(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid
SMILESCC(C)COC(C)ONC(=O)C=Cc1ccc(OCCCN[C@H](C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C26H40N2O6/c1-19(2)18-33-20(3)34-28-24(29)15-12-21-10-13-23(14-11-21)32-17-7-16-27-25(26(30)31)22-8-5-4-6-9-22/h10-15,19-20,22,25,27H,4-9,16-18H2,1-3H3,(H,28,29)(H,30,31)/t20?,25-/m0/s1
InChIKeyUNYCVPYLIVREQY-KUXBLMNESA-N
MW476.61 g/mol
LogP4.16
Rot. Bonds15

About (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid

(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid (PubChem CID 173100552) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid
PubChem CID173100552
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid
SMILESCC(C)COC(C)ONC(=O)C=Cc1ccc(OCCCN[C@H](C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C26H40N2O6/c1-19(2)18-33-20(3)34-28-24(29)15-12-21-10-13-23(14-11-21)32-17-7-16-27-25(26(30)31)22-8-5-4-6-9-22/h10-15,19-20,22,25,27H,4-9,16-18H2,1-3H3,(H,28,29)(H,30,31)/t20?,25-/m0/s1
InChIKeyUNYCVPYLIVREQY-KUXBLMNESA-N
XLogP4.16
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid with MolForge

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Related Compounds

(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
CID 173100558
cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide
CID 59145612
N-(1-cyclohexylethyl)-3-phenoxypropan-1-amine
CID 62381130
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
2-cyclopropyl-2-[[2-[4-(2-methylpropoxy)phenyl]acetyl]amino]acetic acid
CID 119213176
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate
CID 168837448
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
(E)-N-cyclooctyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6267818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid (CID 173100552) is (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid is CC(C)COC(C)ONC(=O)C=Cc1ccc(OCCCN[C@H](C(=O)O)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid?
The InChIKey is UNYCVPYLIVREQY-KUXBLMNESA-N. The full InChI is InChI=1S/C26H40N2O6/c1-19(2)18-33-20(3)34-28-24(29)15-12-21-10-13-23(14-11-21)32-17-7-16-27-25(26(30)31)22-8-5-4-6-9-22/h10-15,19-20,22,25,27H,4-9,16-18H2,1-3H3,(H,28,29)(H,30,31)/t20?,25-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid?
(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid has a molecular weight of 476.61 g/mol, XLogP of 4.16, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid is sourced from PubChem (CID 173100552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).