(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid

C20H21N3O4 — CID 119367069

IUPAC(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(N2CCCNC2=O)c1
InChIInChI=1S/C20H21N3O4/c24-18(22-17(19(25)26)12-14-6-2-1-3-7-14)15-8-4-9-16(13-15)23-11-5-10-21-20(23)27/h1-4,6-9,13,17H,5,10-12H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyJVAPXKYIQWLZHH-QGZVFWFLSA-N
MW367.41 g/mol
LogP2.03
Rot. Bonds6

About (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 119367069) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID119367069
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(N2CCCNC2=O)c1
InChIInChI=1S/C20H21N3O4/c24-18(22-17(19(25)26)12-14-6-2-1-3-7-14)15-8-4-9-16(13-15)23-11-5-10-21-20(23)27/h1-4,6-9,13,17H,5,10-12H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyJVAPXKYIQWLZHH-QGZVFWFLSA-N
XLogP2.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 119348696
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
CID 119350110
(2S)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 45339810
3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid
CID 146134465
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
3-(2-oxo-1,3-diazinan-1-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119514860
N-[3-(aminomethyl)pentan-3-yl]-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119572144
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119609096
(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid
CID 120692659
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 122067250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid (CID 119367069) is (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(N2CCCNC2=O)c1.
What is the InChIKey of (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JVAPXKYIQWLZHH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-18(22-17(19(25)26)12-14-6-2-1-3-7-14)15-8-4-9-16(13-15)23-11-5-10-21-20(23)27/h1-4,6-9,13,17H,5,10-12H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).