methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate

C18H25N3O5 — CID 120785396

IUPACmethyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)C(N)C2CCOCC2)cc1
InChIInChI=1S/C18H25N3O5/c1-25-15(22)6-9-20-17(23)13-2-4-14(5-3-13)21-18(24)16(19)12-7-10-26-11-8-12/h2-5,12,16H,6-11,19H2,1H3,(H,20,23)(H,21,24)
InChIKeyHKDJYBDQBGIYKS-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.67
Rot. Bonds7

About methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate

methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate (PubChem CID 120785396) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate
PubChem CID120785396
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)C(N)C2CCOCC2)cc1
InChIInChI=1S/C18H25N3O5/c1-25-15(22)6-9-20-17(23)13-2-4-14(5-3-13)21-18(24)16(19)12-7-10-26-11-8-12/h2-5,12,16H,6-11,19H2,1H3,(H,20,23)(H,21,24)
InChIKeyHKDJYBDQBGIYKS-UHFFFAOYSA-N
XLogP0.67
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate with MolForge

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Related Compounds

4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-propylbenzamide;hydrochloride
CID 120788869
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide;hydrochloride
CID 120782841
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-cyclopentylbenzamide
CID 120786530
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
CID 120786959
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 120786924
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-4-chlorobenzamide;hydrochloride
CID 120785571
N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-4-chlorobenzamide;hydrochloride
CID 120789553
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
CID 120788882
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 120785656
propan-2-yl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]propanoate
CID 120784836
N-[4-(acetamidomethyl)phenyl]-2-amino-2-(oxan-4-yl)acetamide
CID 120792716

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate (CID 120785396) is methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)C(N)C2CCOCC2)cc1.
What is the InChIKey of methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate?
The InChIKey is HKDJYBDQBGIYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-25-15(22)6-9-20-17(23)13-2-4-14(5-3-13)21-18(24)16(19)12-7-10-26-11-8-12/h2-5,12,16H,6-11,19H2,1H3,(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate?
methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate has a molecular weight of 363.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 120785396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).