(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid

C31H38N8O6 — CID 22896415

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCCN(c1nc(Nc2cc(C)on2)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C31H38N8O6/c1-7-39(19(2)16-21-8-12-23(43-6)13-9-21)30-35-28(34-29(36-30)33-26-17-20(3)45-37-26)32-25(27(40)41)18-22-10-14-24(15-11-22)44-31(42)38(4)5/h8-15,17,19,25H,7,16,18H2,1-6H3,(H,40,41)(H2,32,33,34,35,36,37)/t19?,25-/m0/s1
InChIKeyCKUJRJGLTABTDO-BIAFCPFJSA-N
MW618.70 g/mol
LogP4.55
Rot. Bonds14

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 22896415) has the molecular formula C31H38N8O6 and a molecular weight of 618.70 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID22896415
Molecular FormulaC31H38N8O6
Molecular Weight618.70 g/mol
Exact Mass618.29
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCCN(c1nc(Nc2cc(C)on2)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C31H38N8O6/c1-7-39(19(2)16-21-8-12-23(43-6)13-9-21)30-35-28(34-29(36-30)33-26-17-20(3)45-37-26)32-25(27(40)41)18-22-10-14-24(15-11-22)44-31(42)38(4)5/h8-15,17,19,25H,7,16,18H2,1-6H3,(H,40,41)(H2,32,33,34,35,36,37)/t19?,25-/m0/s1
InChIKeyCKUJRJGLTABTDO-BIAFCPFJSA-N
XLogP4.55
TPSA168.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 22896415) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid is CCN(c1nc(Nc2cc(C)on2)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1)C(C)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is CKUJRJGLTABTDO-BIAFCPFJSA-N. The full InChI is InChI=1S/C31H38N8O6/c1-7-39(19(2)16-21-8-12-23(43-6)13-9-21)30-35-28(34-29(36-30)33-26-17-20(3)45-37-26)32-25(27(40)41)18-22-10-14-24(15-11-22)44-31(42)38(4)5/h8-15,17,19,25H,7,16,18H2,1-6H3,(H,40,41)(H2,32,33,34,35,36,37)/t19?,25-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 618.70 g/mol, XLogP of 4.55, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 22896415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).