3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid

C14H17N3O3 — CID 60829094

IUPAC3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-10(2)17(7-6-13(18)19)14(20)16-12-5-3-4-11(8-12)9-15/h3-5,8,10H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyDPQLAVYTXJODMF-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.28
Rot. Bonds5

About 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 60829094) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID60829094
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-10(2)17(7-6-13(18)19)14(20)16-12-5-3-4-11(8-12)9-15/h3-5,8,10H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyDPQLAVYTXJODMF-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
2-[acetyl(propan-2-yl)amino]-N-(3-cyanophenyl)acetamide
CID 113158289
3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide
CID 42698753
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
N-(3-cyanophenyl)-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 80712090
3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948
1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 51107741
N-(3-cyanophenyl)-2-[propan-2-yl(propyl)amino]propanamide
CID 43269554
N-(3-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271245
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 60829094) is 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is DPQLAVYTXJODMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(2)17(7-6-13(18)19)14(20)16-12-5-3-4-11(8-12)9-15/h3-5,8,10H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60829094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).