(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

C24H25N3O4 — CID 142676427

IUPAC(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILESNc1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)c(C=NO)c2c1
InChIInChI=1S/C24H25N3O4/c25-18-6-3-15-1-2-17(23(14-27-30)21(15)12-18)11-22(24(28)29)16-4-7-19(8-5-16)31-20-9-10-26-13-20/h1-8,12,14,20,22,26,30H,9-11,13,25H2,(H,28,29)/t20-,22-/m0/s1
InChIKeyFHUZUAYSJSRNTL-UNMCSNQZSA-N
MW419.48 g/mol
LogP3.38
Rot. Bonds7

About (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 142676427) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
PubChem CID142676427
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILESNc1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)c(C=NO)c2c1
InChIInChI=1S/C24H25N3O4/c25-18-6-3-15-1-2-17(23(14-27-30)21(15)12-18)11-22(24(28)29)16-4-7-19(8-5-16)31-20-9-10-26-13-20/h1-8,12,14,20,22,26,30H,9-11,13,25H2,(H,28,29)/t20-,22-/m0/s1
InChIKeyFHUZUAYSJSRNTL-UNMCSNQZSA-N
XLogP3.38
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074702
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 70072528
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072527
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 46937085
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57007860
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
CID 139911484
(2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 139911493
ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 10454142
2-(4-pyrrolidin-3-yloxyphenyl)acetohydrazide
CID 144892065
3-[4-(difluoromethyl)phenoxy]pyrrolidine
CID 115028194

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 142676427) is (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is Nc1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)c(C=NO)c2c1.
What is the InChIKey of (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The InChIKey is FHUZUAYSJSRNTL-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H25N3O4/c25-18-6-3-15-1-2-17(23(14-27-30)21(15)12-18)11-22(24(28)29)16-4-7-19(8-5-16)31-20-9-10-26-13-20/h1-8,12,14,20,22,26,30H,9-11,13,25H2,(H,28,29)/t20-,22-/m0/s1.
What are the key properties of (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 142676427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).