3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid

C13H16ClN3O4 — CID 103242980

IUPAC3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
SMILESCC(C)(NCC(=O)Nc1cc(C(=O)O)ccc1Cl)C(N)=O
InChIInChI=1S/C13H16ClN3O4/c1-13(2,12(15)21)16-6-10(18)17-9-5-7(11(19)20)3-4-8(9)14/h3-5,16H,6H2,1-2H3,(H2,15,21)(H,17,18)(H,19,20)
InChIKeyCFXOWFUKOMPPPU-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.83
Rot. Bonds6

About 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid

3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid (PubChem CID 103242980) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
PubChem CID103242980
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
SMILESCC(C)(NCC(=O)Nc1cc(C(=O)O)ccc1Cl)C(N)=O
InChIInChI=1S/C13H16ClN3O4/c1-13(2,12(15)21)16-6-10(18)17-9-5-7(11(19)20)3-4-8(9)14/h3-5,16H,6H2,1-2H3,(H2,15,21)(H,17,18)(H,19,20)
InChIKeyCFXOWFUKOMPPPU-UHFFFAOYSA-N
XLogP0.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid with MolForge

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Related Compounds

3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
3-[[2-(tert-butylamino)acetyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 78954083
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid (CID 103242980) is 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid is CC(C)(NCC(=O)Nc1cc(C(=O)O)ccc1Cl)C(N)=O.
What is the InChIKey of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid?
The InChIKey is CFXOWFUKOMPPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-13(2,12(15)21)16-6-10(18)17-9-5-7(11(19)20)3-4-8(9)14/h3-5,16H,6H2,1-2H3,(H2,15,21)(H,17,18)(H,19,20).
What are the key properties of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid?
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid has a molecular weight of 313.74 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 103242980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).