(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid

C18H23NO4 — CID 129469945

IUPAC(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
SMILESO=C(N[C@@H](C(=O)O)[C@@H]1CCCOC1)c1ccc(C2CCC2)cc1
InChIInChI=1S/C18H23NO4/c20-17(14-8-6-13(7-9-14)12-3-1-4-12)19-16(18(21)22)15-5-2-10-23-11-15/h6-9,12,15-16H,1-5,10-11H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyXWCNNHMWOUBXTK-HZPDHXFCSA-N
MW317.39 g/mol
LogP2.56
Rot. Bonds5

About (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid

(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid (PubChem CID 129469945) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
PubChem CID129469945
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
SMILESO=C(N[C@@H](C(=O)O)[C@@H]1CCCOC1)c1ccc(C2CCC2)cc1
InChIInChI=1S/C18H23NO4/c20-17(14-8-6-13(7-9-14)12-3-1-4-12)19-16(18(21)22)15-5-2-10-23-11-15/h6-9,12,15-16H,1-5,10-11H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyXWCNNHMWOUBXTK-HZPDHXFCSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
CID 120547420
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid?
The IUPAC name of (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid (CID 129469945) is (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid?
The canonical SMILES for (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid is O=C(N[C@@H](C(=O)O)[C@@H]1CCCOC1)c1ccc(C2CCC2)cc1.
What is the InChIKey of (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid?
The InChIKey is XWCNNHMWOUBXTK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23NO4/c20-17(14-8-6-13(7-9-14)12-3-1-4-12)19-16(18(21)22)15-5-2-10-23-11-15/h6-9,12,15-16H,1-5,10-11H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid?
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid is sourced from PubChem (CID 129469945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).