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

C18H26N4O5 — CID 168763058

IUPAC(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CC(O)(CN)C3)ccc2O1
InChIInChI=1S/C18H26N4O5/c1-17(27-21,16(23)24)14-5-3-10-6-11(2-4-13(10)26-14)15(20)22-12-7-18(25,8-12)9-19/h2,4,6,12,14,25H,3,5,7-9,19,21H2,1H3,(H2,20,22)(H,23,24)/t12?,14-,17+,18?/m1/s1
InChIKeyPCFIUMKIDNEHJF-OHOLJBNESA-N
MW378.43 g/mol
LogP-0.33
Rot. Bonds6

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

(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763058) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763058
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CC(O)(CN)C3)ccc2O1
InChIInChI=1S/C18H26N4O5/c1-17(27-21,16(23)24)14-5-3-10-6-11(2-4-13(10)26-14)15(20)22-12-7-18(25,8-12)9-19/h2,4,6,12,14,25H,3,5,7-9,19,21H2,1H3,(H2,20,22)(H,23,24)/t12?,14-,17+,18?/m1/s1
InChIKeyPCFIUMKIDNEHJF-OHOLJBNESA-N
XLogP-0.33
TPSA166.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.33
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 168763058) is (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is C[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CC(O)(CN)C3)ccc2O1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is PCFIUMKIDNEHJF-OHOLJBNESA-N. The full InChI is InChI=1S/C18H26N4O5/c1-17(27-21,16(23)24)14-5-3-10-6-11(2-4-13(10)26-14)15(20)22-12-7-18(25,8-12)9-19/h2,4,6,12,14,25H,3,5,7-9,19,21H2,1H3,(H2,20,22)(H,23,24)/t12?,14-,17+,18?/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 378.43 g/mol, XLogP of -0.33, 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'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).