2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid

C23H22ClN3O5 — CID 70556743

IUPAC2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1noc2ccccc12
InChIInChI=1S/C23H22ClN3O5/c1-23(22(31)26(14-21(29)30)13-15-6-8-16(24)9-7-15)10-11-27(23)20(28)12-18-17-4-2-3-5-19(17)32-25-18/h2-9H,10-14H2,1H3,(H,29,30)
InChIKeyCXBWWDHJWPDCRK-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.13
Rot. Bonds7

About 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid

2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid (PubChem CID 70556743) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid
PubChem CID70556743
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1noc2ccccc12
InChIInChI=1S/C23H22ClN3O5/c1-23(22(31)26(14-21(29)30)13-15-6-8-16(24)9-7-15)10-11-27(23)20(28)12-18-17-4-2-3-5-19(17)32-25-18/h2-9H,10-14H2,1H3,(H,29,30)
InChIKeyCXBWWDHJWPDCRK-UHFFFAOYSA-N
XLogP3.13
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid (CID 70556743) is 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid is CC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is CXBWWDHJWPDCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-23(22(31)26(14-21(29)30)13-15-6-8-16(24)9-7-15)10-11-27(23)20(28)12-18-17-4-2-3-5-19(17)32-25-18/h2-9H,10-14H2,1H3,(H,29,30).
What are the key properties of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 455.90 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 70556743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).