propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate

C16H17Cl2N5O3 — CID 46179763

IUPACpropan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C16H17Cl2N5O3/c1-8(2)26-13(25)9(3)19-12(24)10-4-6-11(7-5-10)20-16-22-14(17)21-15(18)23-16/h4-9H,1-3H3,(H,19,24)(H,20,21,22,23)/t9-/m0/s1
InChIKeyJHMKFFLQDQYMOY-VIFPVBQESA-N
MW398.25 g/mol
LogP2.99
Rot. Bonds6

About propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate

propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate (PubChem CID 46179763) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
PubChem CID46179763
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC Namepropan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C16H17Cl2N5O3/c1-8(2)26-13(25)9(3)19-12(24)10-4-6-11(7-5-10)20-16-22-14(17)21-15(18)23-16/h4-9H,1-3H3,(H,19,24)(H,20,21,22,23)/t9-/m0/s1
InChIKeyJHMKFFLQDQYMOY-VIFPVBQESA-N
XLogP2.99
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-{[4-chloro-6-(4-toluidino)-1,3,5-triazin-2-yl]amino}acetate
CID 4237348
1-[4-(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-ylamino)-phenyl]-ethanone
CID 1110835
4-[(4-Anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzamide
CID 35871285
(2R)-2-[[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoic acid
CID 46179764
4-[[4-(Pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
CID 71588874
Propan-2-yl 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
CID 75164138
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-benzamido-3-methylbutanoate
CID 16350010
5-(2,2,2-Trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
CID 51039274
5-(2,2,2-Trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
CID 51352400
5-(2,2,2-Trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one
CID 51352401
5-(2,2,2-Trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
CID 51352439
11-Acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
CID 51352440

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate (CID 46179763) is propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate?
The InChIKey is JHMKFFLQDQYMOY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c1-8(2)26-13(25)9(3)19-12(24)10-4-6-11(7-5-10)20-16-22-14(17)21-15(18)23-16/h4-9H,1-3H3,(H,19,24)(H,20,21,22,23)/t9-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate?
propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate has a molecular weight of 398.25 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate is sourced from PubChem (CID 46179763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).