(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

C25H26N4O5 — CID 57072874

IUPAC(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-2-34-25(33)29-22(23(30)31)14-17-9-11-18(12-10-17)19-6-5-8-20(15-19)28-24(32)27-16-21-7-3-4-13-26-21/h3-13,15,22H,2,14,16H2,1H3,(H,29,33)(H,30,31)(H2,27,28,32)/t22-/m0/s1
InChIKeyDGNVUQKGOPTUFZ-QFIPXVFZSA-N
MW462.51 g/mol
LogP3.81
Rot. Bonds9

About (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 57072874) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID57072874
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-2-34-25(33)29-22(23(30)31)14-17-9-11-18(12-10-17)19-6-5-8-20(15-19)28-24(32)27-16-21-7-3-4-13-26-21/h3-13,15,22H,2,14,16H2,1H3,(H,29,33)(H,30,31)(H2,27,28,32)/t22-/m0/s1
InChIKeyDGNVUQKGOPTUFZ-QFIPXVFZSA-N
XLogP3.81
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901379
(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901356
(2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 70100174
(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59901422
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
CID 68875961
benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate
CID 55653455
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 57072874) is (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is CCOC(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is DGNVUQKGOPTUFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-34-25(33)29-22(23(30)31)14-17-9-11-18(12-10-17)19-6-5-8-20(15-19)28-24(32)27-16-21-7-3-4-13-26-21/h3-13,15,22H,2,14,16H2,1H3,(H,29,33)(H,30,31)(H2,27,28,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 462.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 57072874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).