4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid

C13H18N2O4 — CID 122020693

IUPAC4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
SMILESCC[C@@H](CO)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-2-11(8-16)15-13(19)14-7-9-3-5-10(6-4-9)12(17)18/h3-6,11,16H,2,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyUSXDHOQOVPXQCN-NSHDSACASA-N
MW266.30 g/mol
LogP0.95
Rot. Bonds6

About 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid

4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122020693) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122020693
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
SMILESCC[C@@H](CO)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-2-11(8-16)15-13(19)14-7-9-3-5-10(6-4-9)12(17)18/h3-6,11,16H,2,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyUSXDHOQOVPXQCN-NSHDSACASA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
1-(1-hydroxybutan-2-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110892404
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
1-(1-hydroxybutan-2-yl)-3-[(4-imidazol-1-ylphenyl)methyl]urea
CID 110908208
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110910378
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid (CID 122020693) is 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid is CC[C@@H](CO)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is USXDHOQOVPXQCN-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-11(8-16)15-13(19)14-7-9-3-5-10(6-4-9)12(17)18/h3-6,11,16H,2,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1.
What are the key properties of 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid?
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).