3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid

C14H17N3O5 — CID 119219462

IUPAC3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
SMILESCC(=O)NCC(=O)NCC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H17N3O5/c1-8-3-4-10(14(21)22)5-11(8)17-13(20)7-16-12(19)6-15-9(2)18/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)(H,21,22)
InChIKeyDSVHOMICSSRWHI-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.12
Rot. Bonds6

About 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid

3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid (PubChem CID 119219462) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
PubChem CID119219462
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
SMILESCC(=O)NCC(=O)NCC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H17N3O5/c1-8-3-4-10(14(21)22)5-11(8)17-13(20)7-16-12(19)6-15-9(2)18/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)(H,21,22)
InChIKeyDSVHOMICSSRWHI-UHFFFAOYSA-N
XLogP-0.12
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
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3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
N,4-dimethyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 43073786
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
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CID 18070473

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid (CID 119219462) is 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid is CC(=O)NCC(=O)NCC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid?
The InChIKey is DSVHOMICSSRWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-8-3-4-10(14(21)22)5-11(8)17-13(20)7-16-12(19)6-15-9(2)18/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)(H,21,22).
What are the key properties of 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid?
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 307.31 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 119219462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).