2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid

C27H28N2O6 — CID 56834987

IUPAC2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid
SMILESCCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H28N2O6/c1-4-25(30)29-20-11-13-22(35-24-14-18(15-26(31)32)10-12-23(24)34-3)21(16-20)27(33)28-17(2)19-8-6-5-7-9-19/h5-14,16-17H,4,15H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t17-/m0/s1
InChIKeyHASRYYYWDJQTTH-KRWDZBQOSA-N
MW476.53 g/mol
LogP4.95
Rot. Bonds10

About 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid

2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid (PubChem CID 56834987) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid
PubChem CID56834987
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid
SMILESCCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H28N2O6/c1-4-25(30)29-20-11-13-22(35-24-14-18(15-26(31)32)10-12-23(24)34-3)21(16-20)27(33)28-17(2)19-8-6-5-7-9-19/h5-14,16-17H,4,15H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t17-/m0/s1
InChIKeyHASRYYYWDJQTTH-KRWDZBQOSA-N
XLogP4.95
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid (CID 56834987) is 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid is CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid?
The InChIKey is HASRYYYWDJQTTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-25(30)29-20-11-13-22(35-24-14-18(15-26(31)32)10-12-23(24)34-3)21(16-20)27(33)28-17(2)19-8-6-5-7-9-19/h5-14,16-17H,4,15H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid?
2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid has a molecular weight of 476.53 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[[(1S)-1-phenylethyl]carbamoyl]-4-(propanoylamino)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 56834987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).