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

C14H17NO7 — CID 69029736

IUPAC3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
SMILESCc1ccccc1C(=O)OCCOC(=O)NC(CO)C(=O)O
InChIInChI=1S/C14H17NO7/c1-9-4-2-3-5-10(9)13(19)21-6-7-22-14(20)15-11(8-16)12(17)18/h2-5,11,16H,6-8H2,1H3,(H,15,20)(H,17,18)
InChIKeyYCFANCUPPKCQET-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.32
Rot. Bonds7

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

3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid (PubChem CID 69029736) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
PubChem CID69029736
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
SMILESCc1ccccc1C(=O)OCCOC(=O)NC(CO)C(=O)O
InChIInChI=1S/C14H17NO7/c1-9-4-2-3-5-10(9)13(19)21-6-7-22-14(20)15-11(8-16)12(17)18/h2-5,11,16H,6-8H2,1H3,(H,15,20)(H,17,18)
InChIKeyYCFANCUPPKCQET-UHFFFAOYSA-N
XLogP0.32
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
CID 68514052
(2R)-3-hydroxy-2-(propoxycarbonylamino)propanoic acid
CID 88909691
propyl 2-methylbenzoate
CID 23432654
4-methylpentyl 2-methylbenzoate
CID 576918
3-chloropropyl 2-methylbenzoate
CID 101290040
3-phenylpentyl 2-methylbenzoate
CID 139831989
2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid
CID 67512310
2-cyanoethyl 2-methylbenzoate
CID 123131097
tridecyl 2-methylbenzoate
CID 530568
4-oxopentyl 2-methylbenzoate
CID 78846435
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid (CID 69029736) is 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid is Cc1ccccc1C(=O)OCCOC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
The InChIKey is YCFANCUPPKCQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-9-4-2-3-5-10(9)13(19)21-6-7-22-14(20)15-11(8-16)12(17)18/h2-5,11,16H,6-8H2,1H3,(H,15,20)(H,17,18).
What are the key properties of 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid?
3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid has a molecular weight of 311.29 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 69029736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).