2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid

C14H17N3O3 — CID 65349900

IUPAC2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H17N3O3/c1-10(6-7-15)17(2)14(20)16-12-5-3-4-11(8-12)9-13(18)19/h3-5,8,10H,6,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyROHRKZBHDOWJEY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.08
Rot. Bonds5

About 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid

2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid (PubChem CID 65349900) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
PubChem CID65349900
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H17N3O3/c1-10(6-7-15)17(2)14(20)16-12-5-3-4-11(8-12)9-13(18)19/h3-5,8,10H,6,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyROHRKZBHDOWJEY-UHFFFAOYSA-N
XLogP2.08
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
2-[3-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345591
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
CID 97048245
2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63221975
2-(3-chlorophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63224955
2-[3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345731
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid (CID 65349900) is 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid is CC(CC#N)N(C)C(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid?
The InChIKey is ROHRKZBHDOWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(6-7-15)17(2)14(20)16-12-5-3-4-11(8-12)9-13(18)19/h3-5,8,10H,6,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid?
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 65349900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).