(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid

C13H11Cl2N5O3 — CID 46179764

IUPAC(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1Nc1nc(Cl)nc(Cl)n1)C(=O)O
InChIInChI=1S/C13H11Cl2N5O3/c1-6(10(22)23)16-9(21)7-4-2-3-5-8(7)17-13-19-11(14)18-12(15)20-13/h2-6H,1H3,(H,16,21)(H,22,23)(H,17,18,19,20)/t6-/m1/s1
InChIKeyDUGNJAKXRAXNTI-ZCFIWIBFSA-N
MW356.17 g/mol
LogP2.12
Rot. Bonds5

About (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid

(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid (PubChem CID 46179764) has the molecular formula C13H11Cl2N5O3 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid
PubChem CID46179764
Molecular FormulaC13H11Cl2N5O3
Molecular Weight356.17 g/mol
Exact Mass355.02
IUPAC Name(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1Nc1nc(Cl)nc(Cl)n1)C(=O)O
InChIInChI=1S/C13H11Cl2N5O3/c1-6(10(22)23)16-9(21)7-4-2-3-5-8(7)17-13-19-11(14)18-12(15)20-13/h2-6H,1H3,(H,16,21)(H,22,23)(H,17,18,19,20)/t6-/m1/s1
InChIKeyDUGNJAKXRAXNTI-ZCFIWIBFSA-N
XLogP2.12
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-(2-Hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]benzamide
CID 24747156
L-Alanine, N-((4-oxo-3(4H)-quinazolinyl)methyl)-, dihydrochloride
CID 5746395
propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
CID 46179763
Propan-2-yl 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
CID 75164138
2-[(4-chloro-1,3,5-triazin-2-yl)amino]-N-methylbenzamide
CID 59284485
2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-N-methylbenzamide
CID 59284598
4-[[4-(4-Carbamoylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]butanoic acid
CID 59440826
3-[[4-chloro-6-[2-hydroxyethyl(propyl)amino]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 59881868
3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide
CID 87502334
2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-(2-phenylethyl)benzamide
CID 139958644
N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide
CID 10741077
2-[[4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid
CID 13059377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid (CID 46179764) is (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid is C[C@@H](NC(=O)c1ccccc1Nc1nc(Cl)nc(Cl)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid?
The InChIKey is DUGNJAKXRAXNTI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H11Cl2N5O3/c1-6(10(22)23)16-9(21)7-4-2-3-5-8(7)17-13-19-11(14)18-12(15)20-13/h2-6H,1H3,(H,16,21)(H,22,23)(H,17,18,19,20)/t6-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid?
(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid has a molecular weight of 356.17 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46179764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).