(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid

C21H32N4O5 — CID 168763106

IUPAC(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESCOC1(CN)CCC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)O)O3)CC1
InChIInChI=1S/C21H32N4O5/c1-20(30-24,19(26)27)17-6-4-13-11-14(3-5-16(13)29-17)18(23)25-15-7-9-21(12-22,28-2)10-8-15/h3,5,11,15,17H,4,6-10,12,22,24H2,1-2H3,(H2,23,25)(H,26,27)/t15?,17-,20+,21?/m1/s1
InChIKeyFFZLLOQUCRHYBT-XMAFXUAQSA-N
MW420.51 g/mol
LogP1.11
Rot. Bonds7

About (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid

(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763106) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763106
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESCOC1(CN)CCC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)O)O3)CC1
InChIInChI=1S/C21H32N4O5/c1-20(30-24,19(26)27)17-6-4-13-11-14(3-5-16(13)29-17)18(23)25-15-7-9-21(12-22,28-2)10-8-15/h3,5,11,15,17H,4,6-10,12,22,24H2,1-2H3,(H2,23,25)(H,26,27)/t15?,17-,20+,21?/m1/s1
InChIKeyFFZLLOQUCRHYBT-XMAFXUAQSA-N
XLogP1.11
TPSA155.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-[6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid;methane
CID 168891642
2-aminooxy-2-[6-[N'-(spiro[3.3]heptan-2-ylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 170736312
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-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
(2R)-N'-(4-aminocyclohexyl)-2-[(1S)-1-aminooxyethyl]-3,4-dihydro-2H-chromene-6-carboximidamide
CID 168763096
2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide
CID 168891595
(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
tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate
CID 168891676
(2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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 168763190
(2S)-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]oxy-2-[(2R)-6-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 168891440
(2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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 168763123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 168763106) is (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is COC1(CN)CCC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)O)O3)CC1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is FFZLLOQUCRHYBT-XMAFXUAQSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-20(30-24,19(26)27)17-6-4-13-11-14(3-5-16(13)29-17)18(23)25-15-7-9-21(12-22,28-2)10-8-15/h3,5,11,15,17H,4,6-10,12,22,24H2,1-2H3,(H2,23,25)(H,26,27)/t15?,17-,20+,21?/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).