4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid

C13H18N2O4 — CID 122020463

IUPAC4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESC[C@H](CO)N(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(8-16)15(2)13(19)14-7-10-3-5-11(6-4-10)12(17)18/h3-6,9,16H,7-8H2,1-2H3,(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyPBUZIWMISNCSCJ-SECBINFHSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds5

About 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122020463) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122020463
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESC[C@H](CO)N(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(8-16)15(2)13(19)14-7-10-3-5-11(6-4-10)12(17)18/h3-6,9,16H,7-8H2,1-2H3,(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyPBUZIWMISNCSCJ-SECBINFHSA-N
XLogP0.91
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
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4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
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4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
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CID 103746494

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid (CID 122020463) is 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid is C[C@H](CO)N(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is PBUZIWMISNCSCJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(8-16)15(2)13(19)14-7-10-3-5-11(6-4-10)12(17)18/h3-6,9,16H,7-8H2,1-2H3,(H,14,19)(H,17,18)/t9-/m1/s1.
What are the key properties of 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).