methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate

C13H17N3O4 — CID 60669043

IUPACmethyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C13H17N3O4/c1-8(12(18)20-2)16-11(17)10-5-3-9(4-6-10)7-15-13(14)19/h3-6,8H,7H2,1-2H3,(H,16,17)(H3,14,15,19)
InChIKeyHODAXPFFTIOEQE-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.15
Rot. Bonds5

About methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate

methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate (PubChem CID 60669043) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
PubChem CID60669043
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C13H17N3O4/c1-8(12(18)20-2)16-11(17)10-5-3-9(4-6-10)7-15-13(14)19/h3-6,8H,7H2,1-2H3,(H,16,17)(H3,14,15,19)
InChIKeyHODAXPFFTIOEQE-UHFFFAOYSA-N
XLogP0.15
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(carbamoylamino)methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 79027939
methyl (2R)-2-[[4-(acetyloxymethyl)benzoyl]amino]propanoate
CID 7996479
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetate
CID 43406999
4-[(carbamoylamino)methyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031405
4-[(carbamoylamino)methyl]-N-[1-(4-chlorophenyl)ethyl]benzamide
CID 78775923
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
CID 122226545
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
4-[(carbamoylamino)methyl]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 36557221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate (CID 60669043) is methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate is COC(=O)C(C)NC(=O)c1ccc(CNC(N)=O)cc1.
What is the InChIKey of methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate?
The InChIKey is HODAXPFFTIOEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(12(18)20-2)16-11(17)10-5-3-9(4-6-10)7-15-13(14)19/h3-6,8H,7H2,1-2H3,(H,16,17)(H3,14,15,19).
What are the key properties of methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate?
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate has a molecular weight of 279.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 60669043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).