4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid

C13H18N2O4 — CID 122008675

IUPAC4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
SMILESCOC[C@@H](C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(8-19-2)15-13(18)14-7-10-3-5-11(6-4-10)12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1
InChIKeyHJCBIWGVMZLOAF-SECBINFHSA-N
MW266.30 g/mol
LogP1.22
Rot. Bonds6

About 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid

4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122008675) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122008675
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
SMILESCOC[C@@H](C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(8-19-2)15-13(18)14-7-10-3-5-11(6-4-10)12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1
InChIKeyHJCBIWGVMZLOAF-SECBINFHSA-N
XLogP1.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 98184642
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122004789
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277666
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
1-benzyl-3-butan-2-ylurea
CID 10512480
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
CID 108880613
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid (CID 122008675) is 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid is COC[C@@H](C)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is HJCBIWGVMZLOAF-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(8-19-2)15-13(18)14-7-10-3-5-11(6-4-10)12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1.
What are the key properties of 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid?
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122008675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).