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

C18H26N4O5 — CID 168763083

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

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

(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763083) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763083
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESC[C@@](ON)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C3CC(N)(CO)C3)ccc2O1
InChIInChI=1S/C18H26N4O5/c1-17(27-21,16(24)25)14-5-3-10-6-11(2-4-13(10)26-14)15(19)22-12-7-18(20,8-12)9-23/h2,4,6,12,14,23H,3,5,7-9,20-21H2,1H3,(H2,19,22)(H,24,25)/t12?,14-,17+,18?/m1/s1
InChIKeyIDGXCLUEXSFFCF-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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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
N-[3-[[amino-[(2R)-2-[(2S)-2-methoxy-3-oxobutan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]-1-(2,3-dihydroxypropyl)cyclobutyl]-2,2,2-trifluoroacetamide
CID 169864114
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
tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 176596233
(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
(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'-[4-(aminomethyl)-4-hydroxycyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763079
(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
(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'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 168763083) is (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]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(N)(CO)C3)ccc2O1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is IDGXCLUEXSFFCF-OHOLJBNESA-N. The full InChI is InChI=1S/C18H26N4O5/c1-17(27-21,16(24)25)14-5-3-10-6-11(2-4-13(10)26-14)15(19)22-12-7-18(20,8-12)9-23/h2,4,6,12,14,23H,3,5,7-9,20-21H2,1H3,(H2,19,22)(H,24,25)/t12?,14-,17+,18?/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]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-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).