2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid

C14H18N2O4 — CID 104601355

IUPAC2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid
SMILESCC(C)N(CC(N)=O)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(2)16(8-12(15)17)13(18)7-10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,17)(H,19,20)
InChIKeyZPVUQESYGICKNE-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.65
Rot. Bonds6

About 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid

2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid (PubChem CID 104601355) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid
PubChem CID104601355
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid
SMILESCC(C)N(CC(N)=O)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(2)16(8-12(15)17)13(18)7-10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,17)(H,19,20)
InChIKeyZPVUQESYGICKNE-UHFFFAOYSA-N
XLogP0.65
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2813117
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CID 10437728
4-[4-[(3R,5S)-5-carboxy-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonyl]phenyl]benzoic acid
CID 10721152
3-[4-[3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]benzoic acid
CID 50992419
N-Phthaloylglutamic acid imide
CID 134280
N-(2,6-Dioxo-3-piperidyl)phthalamic acid
CID 134629
2-(2-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
CID 64233897
3-(2-{(S)-1-[(S)-1-((S)-(S)-1-Carbamoyl-2-methyl-butylcarbamoyl)-3-carboxy-propylcarbamoyl]-3-carboxy-propylcarbamoyl}-ethyl)-benzoic acid
CID 44291065
2-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-butyrylamino)-4-methyl-pentanoylamino]-3-mercapto-propionylamino}-ethyl)-benzoic acid
CID 44343504
4-(1-{2-[Isopropyl(methyl)amino]-2-oxoethyl}piperidin-3-yl)benzoic acid
CID 72852644
4-[1-(N-isopropyl-N-methylglycyl)piperidin-3-yl]benzoic acid
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2-(o-Carboxybenzamido)glutaramic acid
CID 134511

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid (CID 104601355) is 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid is CC(C)N(CC(N)=O)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid?
The InChIKey is ZPVUQESYGICKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)16(8-12(15)17)13(18)7-10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,17)(H,19,20).
What are the key properties of 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid?
2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).