[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate

C14H19N3O4 — CID 178169223

IUPAC[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CN)cc1
InChIInChI=1S/C14H19N3O4/c1-9(16-13(19)7-15)14(20)17-12-5-3-11(4-6-12)8-21-10(2)18/h3-6,9H,7-8,15H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyDNRRPIMWFQECNV-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.15
Rot. Bonds6

About [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate

[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate (PubChem CID 178169223) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
PubChem CID178169223
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CN)cc1
InChIInChI=1S/C14H19N3O4/c1-9(16-13(19)7-15)14(20)17-12-5-3-11(4-6-12)8-21-10(2)18/h3-6,9H,7-8,15H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyDNRRPIMWFQECNV-UHFFFAOYSA-N
XLogP0.15
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 145262333
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444
[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
CID 144997484
(4-hydrazinylphenyl)methyl acetate
CID 123892480
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 175618127
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate?
The IUPAC name of [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate (CID 178169223) is [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate.
What is the SMILES notation for [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate?
The canonical SMILES for [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CN)cc1.
What is the InChIKey of [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate?
The InChIKey is DNRRPIMWFQECNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(16-13(19)7-15)14(20)17-12-5-3-11(4-6-12)8-21-10(2)18/h3-6,9H,7-8,15H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate?
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate has a molecular weight of 293.32 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate is sourced from PubChem (CID 178169223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).