[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea

C19H31N5O5 — CID 176987623

IUPAC[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
SMILESCC(C)C(N)C(=O)NCC(=O)Nc1ccc(COC=O)cc1.CCCNC(N)=O
InChIInChI=1S/C15H21N3O4.C4H10N2O/c1-10(2)14(16)15(21)17-7-13(20)18-12-5-3-11(4-6-12)8-22-9-19;1-2-3-6-4(5)7/h3-6,9-10,14H,7-8,16H2,1-2H3,(H,17,21)(H,18,20);2-3H2,1H3,(H3,5,6,7)
InChIKeyBEJHUJUUEGNLBU-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.46
Rot. Bonds10

About [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea

[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea (PubChem CID 176987623) has the molecular formula C19H31N5O5 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea.

Molecular Properties

Compound Name[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
PubChem CID176987623
Molecular FormulaC19H31N5O5
Molecular Weight409.49 g/mol
Exact Mass409.23
IUPAC Name[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
SMILESCC(C)C(N)C(=O)NCC(=O)Nc1ccc(COC=O)cc1.CCCNC(N)=O
InChIInChI=1S/C15H21N3O4.C4H10N2O/c1-10(2)14(16)15(21)17-7-13(20)18-12-5-3-11(4-6-12)8-22-9-19;1-2-3-6-4(5)7/h3-6,9-10,14H,7-8,16H2,1-2H3,(H,17,21)(H,18,20);2-3H2,1H3,(H3,5,6,7)
InChIKeyBEJHUJUUEGNLBU-UHFFFAOYSA-N
XLogP0.46
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 171804691
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
(2S)-2-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 81425570
butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
CID 171541560
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea
CID 145098179
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
CID 162681938
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea?
The IUPAC name of [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea (CID 176987623) is [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea.
What is the SMILES notation for [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea?
The canonical SMILES for [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea is CC(C)C(N)C(=O)NCC(=O)Nc1ccc(COC=O)cc1.CCCNC(N)=O.
What is the InChIKey of [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea?
The InChIKey is BEJHUJUUEGNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.C4H10N2O/c1-10(2)14(16)15(21)17-7-13(20)18-12-5-3-11(4-6-12)8-22-9-19;1-2-3-6-4(5)7/h3-6,9-10,14H,7-8,16H2,1-2H3,(H,17,21)(H,18,20);2-3H2,1H3,(H3,5,6,7).
What are the key properties of [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea?
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea has a molecular weight of 409.49 g/mol, XLogP of 0.46, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea is sourced from PubChem (CID 176987623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).