3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium

C17H18FmNO4- — CID 168915522

IUPAC3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium
SMILESO=[C-]NC(Cc1ccc(OCC2=CC=CCC2)cc1)C(=O)O.[Fm]
InChIInChI=1S/C17H18NO4.Fm/c19-12-18-16(17(20)21)10-13-6-8-15(9-7-13)22-11-14-4-2-1-3-5-14;/h1-2,4,6-9,16H,3,5,10-11H2,(H,18,19)(H,20,21);/q-1;
InChIKeyXIDHSDOGHNBNJX-UHFFFAOYSA-N
MW557.33 g/mol
LogP1.99
Rot. Bonds8

About 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium

3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium (PubChem CID 168915522) has the molecular formula C17H18FmNO4- and a molecular weight of 557.33 g/mol. Its IUPAC name is 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium.

Molecular Properties

Compound Name3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium
PubChem CID168915522
Molecular FormulaC17H18FmNO4-
Molecular Weight557.33 g/mol
Exact Mass557.22
IUPAC Name3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium
SMILESO=[C-]NC(Cc1ccc(OCC2=CC=CCC2)cc1)C(=O)O.[Fm]
InChIInChI=1S/C17H18NO4.Fm/c19-12-18-16(17(20)21)10-13-6-8-15(9-7-13)22-11-14-4-2-1-3-5-14;/h1-2,4,6-9,16H,3,5,10-11H2,(H,18,19)(H,20,21);/q-1;
InChIKeyXIDHSDOGHNBNJX-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
CID 166481792
(2S)-3-(4-boronophenyl)-2-(oxomethylamino)propanoic acid;fermium
CID 166490326
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 70322983
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
fermium;3-(3-methylphenyl)-2-(oxomethylamino)propanoic acid
CID 166481750
(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
CID 22833547
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-amino-3-[4-[2-(oxomethylamino)ethoxy]phenyl]propanoic acid;fermium
CID 178135006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium?
The IUPAC name of 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium (CID 168915522) is 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium.
What is the SMILES notation for 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium?
The canonical SMILES for 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium is O=[C-]NC(Cc1ccc(OCC2=CC=CCC2)cc1)C(=O)O.[Fm].
What is the InChIKey of 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium?
The InChIKey is XIDHSDOGHNBNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO4.Fm/c19-12-18-16(17(20)21)10-13-6-8-15(9-7-13)22-11-14-4-2-1-3-5-14;/h1-2,4,6-9,16H,3,5,10-11H2,(H,18,19)(H,20,21);/q-1;.
What are the key properties of 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium?
3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium has a molecular weight of 557.33 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium is sourced from PubChem (CID 168915522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).