2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane

C19H30N4O4 — CID 168891642

IUPAC2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane
SMILESC.CC(ON)(C(=O)O)C1CCc2cc(/C(N)=N/C3(CCN)CC3)ccc2O1
InChIInChI=1S/C18H26N4O4.CH4/c1-17(26-21,16(23)24)14-5-3-11-10-12(2-4-13(11)25-14)15(20)22-18(6-7-18)8-9-19;/h2,4,10,14H,3,5-9,19,21H2,1H3,(H2,20,22)(H,23,24);1H4
InChIKeyWFGLLCZQGWSTOM-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.34
Rot. Bonds7

About 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane

2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane (PubChem CID 168891642) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane.

Molecular Properties

Compound Name2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane
PubChem CID168891642
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane
SMILESC.CC(ON)(C(=O)O)C1CCc2cc(/C(N)=N/C3(CCN)CC3)ccc2O1
InChIInChI=1S/C18H26N4O4.CH4/c1-17(26-21,16(23)24)14-5-3-11-10-12(2-4-13(11)25-14)15(20)22-18(6-7-18)8-9-19;/h2,4,10,14H,3,5-9,19,21H2,1H3,(H2,20,22)(H,23,24);1H4
InChIKeyWFGLLCZQGWSTOM-UHFFFAOYSA-N
XLogP1.34
TPSA146.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763106
2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 170736312
(2S)-2-aminooxy-2-[(2R)-6-[5-(3-aminopropyl)-5-(2-hydroxyethyl)-1,4-dihydroimidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 178168840
tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 168891474
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 168891624
2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 170736336
(2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
CID 168763121
2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 168891451
(2S)-2-[(2R)-6-[N'-[3-(1-aminocyclopropyl)propyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 174176169
(2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 175982033
(2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 170736292
2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
CID 117046595

Frequently Asked Questions

What is the IUPAC name of 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane?
The IUPAC name of 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane (CID 168891642) is 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane.
What is the SMILES notation for 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane?
The canonical SMILES for 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane is C.CC(ON)(C(=O)O)C1CCc2cc(/C(N)=N/C3(CCN)CC3)ccc2O1.
What is the InChIKey of 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane?
The InChIKey is WFGLLCZQGWSTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.CH4/c1-17(26-21,16(23)24)14-5-3-11-10-12(2-4-13(11)25-14)15(20)22-18(6-7-18)8-9-19;/h2,4,10,14H,3,5-9,19,21H2,1H3,(H2,20,22)(H,23,24);1H4.
What are the key properties of 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane?
2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane has a molecular weight of 378.47 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane is sourced from PubChem (CID 168891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).