3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

C17H15N3O4 — CID 174221514

IUPAC3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESN#Cc1ccc(NC(=O)NC(CC(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H15N3O4/c18-10-11-1-5-13(6-2-11)19-17(24)20-15(9-16(22)23)12-3-7-14(21)8-4-12/h1-8,15,21H,9H2,(H,22,23)(H2,19,20,24)
InChIKeyMTCAIURPELEANQ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.60
Rot. Bonds5

About 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 174221514) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID174221514
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESN#Cc1ccc(NC(=O)NC(CC(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H15N3O4/c18-10-11-1-5-13(6-2-11)19-17(24)20-15(9-16(22)23)12-3-7-14(21)8-4-12/h1-8,15,21H,9H2,(H,22,23)(H2,19,20,24)
InChIKeyMTCAIURPELEANQ-UHFFFAOYSA-N
XLogP2.60
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid
CID 54501418
4-[[(4-hydroxyphenyl)-phenylmethyl]amino]benzonitrile
CID 43826622
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
2-[(4-cyanophenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62695579

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 174221514) is 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid is N#Cc1ccc(NC(=O)NC(CC(=O)O)c2ccc(O)cc2)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is MTCAIURPELEANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c18-10-11-1-5-13(6-2-11)19-17(24)20-15(9-16(22)23)12-3-7-14(21)8-4-12/h1-8,15,21H,9H2,(H,22,23)(H2,19,20,24).
What are the key properties of 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 174221514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).