2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid

C22H25N3O4 — CID 15896092

IUPAC2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)O
InChIInChI=1S/C22H25N3O4/c1-15-12-17(9-10-18(15)13-23-22(29)24-14-20(26)27)21(28)25-11-5-4-7-16-6-2-3-8-19(16)25/h2-3,6,8-10,12H,4-5,7,11,13-14H2,1H3,(H,26,27)(H2,23,24,29)
InChIKeySKAMMHFAAPVGDE-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.86
Rot. Bonds5

About 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid

2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid (PubChem CID 15896092) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid
PubChem CID15896092
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)O
InChIInChI=1S/C22H25N3O4/c1-15-12-17(9-10-18(15)13-23-22(29)24-14-20(26)27)21(28)25-11-5-4-7-16-6-2-3-8-19(16)25/h2-3,6,8-10,12H,4-5,7,11,13-14H2,1H3,(H,26,27)(H2,23,24,29)
InChIKeySKAMMHFAAPVGDE-UHFFFAOYSA-N
XLogP2.86
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid (CID 15896092) is 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid?
The InChIKey is SKAMMHFAAPVGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-12-17(9-10-18(15)13-23-22(29)24-14-20(26)27)21(28)25-11-5-4-7-16-6-2-3-8-19(16)25/h2-3,6,8-10,12H,4-5,7,11,13-14H2,1H3,(H,26,27)(H2,23,24,29).
What are the key properties of 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid?
2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetic acid is sourced from PubChem (CID 15896092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).