(2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid

C19H18N2O6 — CID 91566562

IUPAC(2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C19H18N2O6/c22-16-14-11-6-7-12(9-11)15(14)17(23)21(16)27-19(26)20-13(18(24)25)8-10-4-2-1-3-5-10/h1-7,11-13,22-23H,8-9H2,(H,20,26)(H,24,25)/t11?,12?,13-/m0/s1
InChIKeyMEAVKUIZQWLONH-BPCQOVAHSA-N
MW370.36 g/mol
LogP1.87
Rot. Bonds5

About (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 91566562) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID91566562
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C19H18N2O6/c22-16-14-11-6-7-12(9-11)15(14)17(23)21(16)27-19(26)20-13(18(24)25)8-10-4-2-1-3-5-10/h1-7,11-13,22-23H,8-9H2,(H,20,26)(H,24,25)/t11?,12?,13-/m0/s1
InChIKeyMEAVKUIZQWLONH-BPCQOVAHSA-N
XLogP1.87
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 46192058
CID 46192058
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 91566562) is (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is MEAVKUIZQWLONH-BPCQOVAHSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-16-14-11-6-7-12(9-11)15(14)17(23)21(16)27-19(26)20-13(18(24)25)8-10-4-2-1-3-5-10/h1-7,11-13,22-23H,8-9H2,(H,20,26)(H,24,25)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 370.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 91566562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).