methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate

C12H15NO5 — CID 43407091

IUPACmethyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H15NO5/c1-18-12(17)10(7-15)13-11(16)9-4-2-8(6-14)3-5-9/h2-5,10,14-15H,6-7H2,1H3,(H,13,16)
InChIKeyBOBMWJORYBVFRM-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.56
Rot. Bonds5

About methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate

methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate (PubChem CID 43407091) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
PubChem CID43407091
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H15NO5/c1-18-12(17)10(7-15)13-11(16)9-4-2-8(6-14)3-5-9/h2-5,10,14-15H,6-7H2,1H3,(H,13,16)
InChIKeyBOBMWJORYBVFRM-UHFFFAOYSA-N
XLogP-0.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate
CID 89048054
(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
CID 61152053
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
methyl (2S)-3-hydroxy-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 9277876

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate (CID 43407091) is methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate is COC(=O)C(CO)NC(=O)c1ccc(CO)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate?
The InChIKey is BOBMWJORYBVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-12(17)10(7-15)13-11(16)9-4-2-8(6-14)3-5-9/h2-5,10,14-15H,6-7H2,1H3,(H,13,16).
What are the key properties of methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate?
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate has a molecular weight of 253.25 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 43407091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).