(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid

C14H17NO7 — CID 68514052

IUPAC(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
SMILESCc1ccccc1C(=O)OC(C)OC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C14H17NO7/c1-8-5-3-4-6-10(8)13(19)21-9(2)22-14(20)15-11(7-16)12(17)18/h3-6,9,11,16H,7H2,1-2H3,(H,15,20)(H,17,18)/t9?,11-/m1/s1
InChIKeyRFBFGPBYVMEUPZ-HCCKASOXSA-N
MW311.29 g/mol
LogP0.67
Rot. Bonds6

About (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid

(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid (PubChem CID 68514052) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
PubChem CID68514052
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
SMILESCc1ccccc1C(=O)OC(C)OC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C14H17NO7/c1-8-5-3-4-6-10(8)13(19)21-9(2)22-14(20)15-11(7-16)12(17)18/h3-6,9,11,16H,7H2,1-2H3,(H,15,20)(H,17,18)/t9?,11-/m1/s1
InChIKeyRFBFGPBYVMEUPZ-HCCKASOXSA-N
XLogP0.67
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
CID 69029736
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
CID 75506552
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
[(2S)-but-3-en-2-yl] 2-methylbenzoate
CID 125489748
1-aminopropyl 2-methylbenzoate
CID 174943529
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid (CID 68514052) is (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid is Cc1ccccc1C(=O)OC(C)OC(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
The InChIKey is RFBFGPBYVMEUPZ-HCCKASOXSA-N. The full InChI is InChI=1S/C14H17NO7/c1-8-5-3-4-6-10(8)13(19)21-9(2)22-14(20)15-11(7-16)12(17)18/h3-6,9,11,16H,7H2,1-2H3,(H,15,20)(H,17,18)/t9?,11-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid has a molecular weight of 311.29 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 68514052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).