(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C17H22N6O3 — CID 8848347

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C17H22N6O3/c1-10(2)14(22-13(24)8-11-6-4-3-5-7-11)15(25)26-9-12-20-16(18)23-17(19)21-12/h3-7,10,14H,8-9H2,1-2H3,(H,22,24)(H4,18,19,20,21,23)/t14-/m0/s1
InChIKeyNMXQHDYMYVLSJF-AWEZNQCLSA-N
MW358.40 g/mol
LogP0.46
Rot. Bonds7

About (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8848347) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8848347
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C17H22N6O3/c1-10(2)14(22-13(24)8-11-6-4-3-5-7-11)15(25)26-9-12-20-16(18)23-17(19)21-12/h3-7,10,14H,8-9H2,1-2H3,(H,22,24)(H4,18,19,20,21,23)/t14-/m0/s1
InChIKeyNMXQHDYMYVLSJF-AWEZNQCLSA-N
XLogP0.46
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847702
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
ethyl 4-amino-6-methyl-2-[[(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoyl]oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 16580384
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935692
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8848347) is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is NMXQHDYMYVLSJF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-10(2)14(22-13(24)8-11-6-4-3-5-7-11)15(25)26-9-12-20-16(18)23-17(19)21-12/h3-7,10,14H,8-9H2,1-2H3,(H,22,24)(H4,18,19,20,21,23)/t14-/m0/s1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 358.40 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8848347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).