4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate

C13H14N2O5-2 — CID 7088481

IUPAC4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-5-3-8(4-6-9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/p-2/t10-/m0/s1
InChIKeyHHPQJHVLMRJOLX-JTQLQIEISA-L
MW278.26 g/mol
LogP-1.05
Rot. Bonds5

About 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate

4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate (PubChem CID 7088481) has the molecular formula C13H14N2O5-2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate
PubChem CID7088481
Molecular FormulaC13H14N2O5-2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-5-3-8(4-6-9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/p-2/t10-/m0/s1
InChIKeyHHPQJHVLMRJOLX-JTQLQIEISA-L
XLogP-1.05
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate
CID 7582097
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanamide
CID 103951096
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate?
The IUPAC name of 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate (CID 7088481) is 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate.
What is the SMILES notation for 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate?
The canonical SMILES for 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate is CC(C)[C@H](NC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate?
The InChIKey is HHPQJHVLMRJOLX-JTQLQIEISA-L. The full InChI is InChI=1S/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-5-3-8(4-6-9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/p-2/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate?
4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate has a molecular weight of 278.26 g/mol, XLogP of -1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate is sourced from PubChem (CID 7088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).