2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid

C30H30N6O6 — CID 90051144

IUPAC2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1nc(NC(Cc2ccccc2)C(=O)O)nc(NC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C30H30N6O6/c37-25(38)22(16-19-10-4-1-5-11-19)31-28-34-29(32-23(26(39)40)17-20-12-6-2-7-13-20)36-30(35-28)33-24(27(41)42)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2,(H,37,38)(H,39,40)(H,41,42)(H3,31,32,33,34,35,36)
InChIKeyCIXNACSSGAETDC-UHFFFAOYSA-N
MW570.61 g/mol
LogP3.19
Rot. Bonds15

About 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid

2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 90051144) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
PubChem CID90051144
Molecular FormulaC30H30N6O6
Molecular Weight570.61 g/mol
Exact Mass570.22
IUPAC Name2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1nc(NC(Cc2ccccc2)C(=O)O)nc(NC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C30H30N6O6/c37-25(38)22(16-19-10-4-1-5-11-19)31-28-34-29(32-23(26(39)40)17-20-12-6-2-7-13-20)36-30(35-28)33-24(27(41)42)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2,(H,37,38)(H,39,40)(H,41,42)(H3,31,32,33,34,35,36)
InChIKeyCIXNACSSGAETDC-UHFFFAOYSA-N
XLogP3.19
TPSA186.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 53391728
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 122049495
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
CID 15696726

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid (CID 90051144) is 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1nc(NC(Cc2ccccc2)C(=O)O)nc(NC(Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is CIXNACSSGAETDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O6/c37-25(38)22(16-19-10-4-1-5-11-19)31-28-34-29(32-23(26(39)40)17-20-12-6-2-7-13-20)36-30(35-28)33-24(27(41)42)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2,(H,37,38)(H,39,40)(H,41,42)(H3,31,32,33,34,35,36).
What are the key properties of 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 570.61 g/mol, XLogP of 3.19, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90051144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).