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

C18H26N4O4 — CID 168763101

IUPAC(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)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(CN)C3)ccc2O1
InChIInChI=1S/C18H26N4O4/c1-18(26-21,17(23)24)15-5-3-11-8-12(2-4-14(11)25-15)16(20)22-13-6-10(7-13)9-19/h2,4,8,10,13,15H,3,5-7,9,19,21H2,1H3,(H2,20,22)(H,23,24)/t10?,13?,15-,18+/m1/s1
InChIKeyUTPZUENAJCEKIA-BKZUDKHRSA-N
MW362.43 g/mol
LogP0.56
Rot. Bonds6

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

(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763101) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763101
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)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(CN)C3)ccc2O1
InChIInChI=1S/C18H26N4O4/c1-18(26-21,17(23)24)15-5-3-11-8-12(2-4-14(11)25-15)16(20)22-13-6-10(7-13)9-19/h2,4,8,10,13,15H,3,5-7,9,19,21H2,1H3,(H2,20,22)(H,23,24)/t10?,13?,15-,18+/m1/s1
InChIKeyUTPZUENAJCEKIA-BKZUDKHRSA-N
XLogP0.56
TPSA146.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 168763101) is (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)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(CN)C3)ccc2O1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is UTPZUENAJCEKIA-BKZUDKHRSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(26-21,17(23)24)15-5-3-11-8-12(2-4-14(11)25-15)16(20)22-13-6-10(7-13)9-19/h2,4,8,10,13,15H,3,5-7,9,19,21H2,1H3,(H2,20,22)(H,23,24)/t10?,13?,15-,18+/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).