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

C13H17N3O4 — CID 81317551

IUPAC2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
SMILESCC(NC(N)=O)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H17N3O4/c1-8(16-13(14)20)12(19)15-7-10-5-3-2-4-9(10)6-11(17)18/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)(H3,14,16,20)
InChIKeyJNIJAKFUISIIPW-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.01
Rot. Bonds6

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

2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid (PubChem CID 81317551) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
PubChem CID81317551
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
SMILESCC(NC(N)=O)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H17N3O4/c1-8(16-13(14)20)12(19)15-7-10-5-3-2-4-9(10)6-11(17)18/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)(H3,14,16,20)
InChIKeyJNIJAKFUISIIPW-UHFFFAOYSA-N
XLogP-0.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
CID 95312924
2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
CID 83113961
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
CID 81317700
2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
CID 81317772
2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 104829175
(2S)-2-(carbamoylamino)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33101422
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 18164478
(2R)-2-(carbamoylamino)-N-[(5-ethylthiophen-2-yl)methyl]propanamide
CID 94106356
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid (CID 81317551) is 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid is CC(NC(N)=O)C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid?
The InChIKey is JNIJAKFUISIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(16-13(14)20)12(19)15-7-10-5-3-2-4-9(10)6-11(17)18/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)(H3,14,16,20).
What are the key properties of 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid?
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid has a molecular weight of 279.30 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81317551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).