(2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid

C24H32N6O2 — CID 66915672

IUPAC(2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid
SMILESCCN(c1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N6O2/c1-2-30(24-11-15-7-16(12-24)9-17(8-15)13-24)23-28-20(27-22(26)29-23)18-5-3-14(4-6-18)10-19(25)21(31)32/h3-6,15-17,19H,2,7-13,25H2,1H3,(H,31,32)(H2,26,27,28,29)/t15?,16?,17?,19-,24?/m0/s1
InChIKeyNSCCLMWDJMLHCT-ICFVPDRFSA-N
MW436.56 g/mol
LogP2.87
Rot. Bonds7

About (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid

(2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid (PubChem CID 66915672) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid
PubChem CID66915672
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name(2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid
SMILESCCN(c1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N6O2/c1-2-30(24-11-15-7-16(12-24)9-17(8-15)13-24)23-28-20(27-22(26)29-23)18-5-3-14(4-6-18)10-19(25)21(31)32/h3-6,15-17,19H,2,7-13,25H2,1H3,(H,31,32)(H2,26,27,28,29)/t15?,16?,17?,19-,24?/m0/s1
InChIKeyNSCCLMWDJMLHCT-ICFVPDRFSA-N
XLogP2.87
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 45486578
(2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 45486509
(2S)-2-amino-3-[4-[4-amino-6-[(4-phenoxyphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 45486495
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806
2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 66823976
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
CID 162650291
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid (CID 66915672) is (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid is CCN(c1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
The InChIKey is NSCCLMWDJMLHCT-ICFVPDRFSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-2-30(24-11-15-7-16(12-24)9-17(8-15)13-24)23-28-20(27-22(26)29-23)18-5-3-14(4-6-18)10-19(25)21(31)32/h3-6,15-17,19H,2,7-13,25H2,1H3,(H,31,32)(H2,26,27,28,29)/t15?,16?,17?,19-,24?/m0/s1.
What are the key properties of (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
(2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid has a molecular weight of 436.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[1-adamantyl(ethyl)amino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid is sourced from PubChem (CID 66915672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).