2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid

C13H18N4O4 — CID 83113961

IUPAC2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
SMILESNC(=O)NCCNC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N4O4/c14-12(20)15-5-6-16-13(21)17-8-10-4-2-1-3-9(10)7-11(18)19/h1-4H,5-8H2,(H,18,19)(H3,14,15,20)(H2,16,17,21)
InChIKeySNAHVLCMMKJKQC-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.22
Rot. Bonds7

About 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid

2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid (PubChem CID 83113961) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
PubChem CID83113961
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
SMILESNC(=O)NCCNC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N4O4/c14-12(20)15-5-6-16-13(21)17-8-10-4-2-1-3-9(10)7-11(18)19/h1-4H,5-8H2,(H,18,19)(H3,14,15,20)(H2,16,17,21)
InChIKeySNAHVLCMMKJKQC-UHFFFAOYSA-N
XLogP-0.22
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-ethoxyethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317508
N-[2-(carbamoylamino)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 78994089
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551
[2-(aminomethyl)phenyl]methylurea
CID 62949906
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317582
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[(2-ethylphenyl)methylcarbamoylamino]acetic acid
CID 64693284
2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311171
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
(2-phenylphenyl)methylurea
CID 67020414

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid (CID 83113961) is 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid is NC(=O)NCCNC(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is SNAHVLCMMKJKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-12(20)15-5-6-16-13(21)17-8-10-4-2-1-3-9(10)7-11(18)19/h1-4H,5-8H2,(H,18,19)(H3,14,15,20)(H2,16,17,21).
What are the key properties of 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid?
2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of -0.22, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 83113961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).