2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid

C19H20N2O7 — CID 59287798

IUPAC2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)Oc1cccc(CCCO[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c22-18(23)17(13-15-6-2-1-3-7-15)20-19(24)28-16-10-4-8-14(12-16)9-5-11-27-21(25)26/h1-4,6-8,10,12,17H,5,9,11,13H2,(H,20,24)(H,22,23)
InChIKeyNXISMDYWBMYOJQ-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.61
Rot. Bonds10

About 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid

2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid (PubChem CID 59287798) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
PubChem CID59287798
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)Oc1cccc(CCCO[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c22-18(23)17(13-15-6-2-1-3-7-15)20-19(24)28-16-10-4-8-14(12-16)9-5-11-27-21(25)26/h1-4,6-8,10,12,17H,5,9,11,13H2,(H,20,24)(H,22,23)
InChIKeyNXISMDYWBMYOJQ-UHFFFAOYSA-N
XLogP2.61
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid
CID 59287667
2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid
CID 89081572
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
CID 59287794
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid
CID 89081386
3-(3-methylphenyl)propyl nitrate
CID 145116632
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
CID 146513968
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid (CID 59287798) is 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)Oc1cccc(CCCO[N+](=O)[O-])c1.
What is the InChIKey of 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid?
The InChIKey is NXISMDYWBMYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c22-18(23)17(13-15-6-2-1-3-7-15)20-19(24)28-16-10-4-8-14(12-16)9-5-11-27-21(25)26/h1-4,6-8,10,12,17H,5,9,11,13H2,(H,20,24)(H,22,23).
What are the key properties of 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid?
2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid has a molecular weight of 388.38 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 59287798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).