2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid

C19H15N3O2 — CID 10335962

IUPAC2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid
SMILESN#Cc1c2cccccc-2nc1NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H15N3O2/c20-12-15-14-9-5-2-6-10-16(14)21-18(15)22-17(19(23)24)11-13-7-3-1-4-8-13/h1-10,17H,11H2,(H,21,22)(H,23,24)
InChIKeyPMHPBYQCJOIJEE-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.17
Rot. Bonds5

About 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid

2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 10335962) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid
PubChem CID10335962
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid
SMILESN#Cc1c2cccccc-2nc1NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H15N3O2/c20-12-15-14-9-5-2-6-10-16(14)21-18(15)22-17(19(23)24)11-13-7-3-1-4-8-13/h1-10,17H,11H2,(H,21,22)(H,23,24)
InChIKeyPMHPBYQCJOIJEE-UHFFFAOYSA-N
XLogP3.17
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid
CID 10421266
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 53391728
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
2-[[3-(4-chlorophenyl)-1,8-naphthyridin-2-yl]amino]-3-phenylpropanoic acid
CID 11729142
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid (CID 10335962) is 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid is N#Cc1c2cccccc-2nc1NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is PMHPBYQCJOIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c20-12-15-14-9-5-2-6-10-16(14)21-18(15)22-17(19(23)24)11-13-7-3-1-4-8-13/h1-10,17H,11H2,(H,21,22)(H,23,24).
What are the key properties of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid?
2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 317.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10335962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).