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

C20H30N4O5 — CID 168763079

IUPAC(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CCC(O)(CN)CC3)ccc2O1
InChIInChI=1S/C20H30N4O5/c1-19(29-23,18(25)26)16-5-3-12-10-13(2-4-15(12)28-16)17(22)24-14-6-8-20(27,11-21)9-7-14/h2,4,10,14,16,27H,3,5-9,11,21,23H2,1H3,(H2,22,24)(H,25,26)/t14?,16-,19+,20?/m1/s1
InChIKeyNOEAHZBWBOIPKA-WTFFPNBSSA-N
MW406.48 g/mol
LogP0.45
Rot. Bonds6

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

(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763079) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763079
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CCC(O)(CN)CC3)ccc2O1
InChIInChI=1S/C20H30N4O5/c1-19(29-23,18(25)26)16-5-3-12-10-13(2-4-15(12)28-16)17(22)24-14-6-8-20(27,11-21)9-7-14/h2,4,10,14,16,27H,3,5-9,11,21,23H2,1H3,(H2,22,24)(H,25,26)/t14?,16-,19+,20?/m1/s1
InChIKeyNOEAHZBWBOIPKA-WTFFPNBSSA-N
XLogP0.45
TPSA166.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.45
H-Bond Donors ≤ 55
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

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
tert-butyl (2S)-2-[(2R)-6-[N'-[2-(aminomethyl)-2-fluorospiro[3.3]heptan-6-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-methoxypropanoate
CID 169864175
(2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 138524167
2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 138524168
tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate
CID 166953414
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763058
(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763083
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763101
(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-methoxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763106
tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 168763119
tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 168763128
(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 168763079) is (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]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-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CCC(O)(CN)CC3)ccc2O1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is NOEAHZBWBOIPKA-WTFFPNBSSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-19(29-23,18(25)26)16-5-3-12-10-13(2-4-15(12)28-16)17(22)24-14-6-8-20(27,11-21)9-7-14/h2,4,10,14,16,27H,3,5-9,11,21,23H2,1H3,(H2,22,24)(H,25,26)/t14?,16-,19+,20?/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 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-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).