3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid

C28H27N5O6 — CID 127044685

IUPAC3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(-c2cccc(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc3ccccc3)c2)nn1
InChIInChI=1S/C28H27N5O6/c34-23-11-9-19(10-12-23)15-24(30-28(38)39-18-20-5-2-1-3-6-20)27(37)29-22-8-4-7-21(16-22)25-17-33(32-31-25)14-13-26(35)36/h1-12,16-17,24,34H,13-15,18H2,(H,29,37)(H,30,38)(H,35,36)/t24-/m1/s1
InChIKeyGOELCVCRDBXPQX-XMMPIXPASA-N
MW529.55 g/mol
LogP3.60
Rot. Bonds11

About 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid

3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid (PubChem CID 127044685) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid
PubChem CID127044685
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(-c2cccc(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc3ccccc3)c2)nn1
InChIInChI=1S/C28H27N5O6/c34-23-11-9-19(10-12-23)15-24(30-28(38)39-18-20-5-2-1-3-6-20)27(37)29-22-8-4-7-21(16-22)25-17-33(32-31-25)14-13-26(35)36/h1-12,16-17,24,34H,13-15,18H2,(H,29,37)(H,30,38)(H,35,36)/t24-/m1/s1
InChIKeyGOELCVCRDBXPQX-XMMPIXPASA-N
XLogP3.60
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid (CID 127044685) is 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid is O=C(O)CCn1cc(-c2cccc(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc3ccccc3)c2)nn1.
What is the InChIKey of 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid?
The InChIKey is GOELCVCRDBXPQX-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N5O6/c34-23-11-9-19(10-12-23)15-24(30-28(38)39-18-20-5-2-1-3-6-20)27(37)29-22-8-4-7-21(16-22)25-17-33(32-31-25)14-13-26(35)36/h1-12,16-17,24,34H,13-15,18H2,(H,29,37)(H,30,38)(H,35,36)/t24-/m1/s1.
What are the key properties of 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid?
3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid has a molecular weight of 529.55 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 127044685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).