2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid

C14H16ClNO5 — CID 129466920

IUPAC2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C14H16ClNO5/c15-11-3-1-10(2-4-11)7-16(8-13(17)18)14(19)12-9-20-5-6-21-12/h1-4,12H,5-9H2,(H,17,18)/t12-/m0/s1
InChIKeyBHRUVJICCKNWGZ-LBPRGKRZSA-N
MW313.74 g/mol
LogP1.17
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid

2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid (PubChem CID 129466920) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid
PubChem CID129466920
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C14H16ClNO5/c15-11-3-1-10(2-4-11)7-16(8-13(17)18)14(19)12-9-20-5-6-21-12/h1-4,12H,5-9H2,(H,17,18)/t12-/m0/s1
InChIKeyBHRUVJICCKNWGZ-LBPRGKRZSA-N
XLogP1.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-(oxolane-2-carbonyl)amino]acetic acid
CID 119193651
2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid
CID 60827167
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
2-[(4-chlorophenyl)methyl-(2,2-dimethylcyclopropanecarbonyl)amino]acetic acid
CID 120517344
2-(N-[(2R)-1,4-dioxane-2-carbonyl]anilino)acetic acid
CID 93332772
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
CID 95318609
2-[(4-chlorophenyl)methyl-[2-(oxan-4-yl)propanoyl]amino]acetic acid
CID 120686069
2-[(4-fluorophenyl)methyl-[(3R)-oxane-3-carbonyl]amino]acetic acid
CID 129468876
2-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]acetic acid
CID 60825516
N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]-1,4-dioxane-2-carboxamide
CID 62798498
N-[(4-chlorophenyl)methyl]-N-pentylmorpholine-2-carboxamide
CID 119688888
(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 129468489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid (CID 129466920) is 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid is O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1COCCO1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid?
The InChIKey is BHRUVJICCKNWGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO5/c15-11-3-1-10(2-4-11)7-16(8-13(17)18)14(19)12-9-20-5-6-21-12/h1-4,12H,5-9H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid?
2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid has a molecular weight of 313.74 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[(2S)-1,4-dioxane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129466920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).