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

C25H26N4O5 — CID 70100174

IUPAC(2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1NC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-2-34-25(33)29-22(23(30)31)15-20-9-8-19(18-6-4-3-5-7-18)14-21(20)28-24(32)27-16-17-10-12-26-13-11-17/h3-14,22H,2,15-16H2,1H3,(H,29,33)(H,30,31)(H2,27,28,32)/t22-/m0/s1
InChIKeyBPCMIEKDQNJRRA-QFIPXVFZSA-N
MW462.51 g/mol
LogP3.81
Rot. Bonds9

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

(2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 70100174) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid
PubChem CID70100174
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1NC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-2-34-25(33)29-22(23(30)31)15-20-9-8-19(18-6-4-3-5-7-18)14-21(20)28-24(32)27-16-17-10-12-26-13-11-17/h3-14,22H,2,15-16H2,1H3,(H,29,33)(H,30,31)(H2,27,28,32)/t22-/m0/s1
InChIKeyBPCMIEKDQNJRRA-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-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 57072874
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
ethyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 53344986
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
1-[2-(methoxymethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 47034851
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
CID 155691563
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid (CID 70100174) is (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid is CCOC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1NC(=O)NCc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is BPCMIEKDQNJRRA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-34-25(33)29-22(23(30)31)15-20-9-8-19(18-6-4-3-5-7-18)14-21(20)28-24(32)27-16-17-10-12-26-13-11-17/h3-14,22H,2,15-16H2,1H3,(H,29,33)(H,30,31)(H2,27,28,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid?
(2S)-2-(ethoxycarbonylamino)-3-[4-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)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-phenyl-2-(pyridin-4-ylmethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 70100174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).