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

C20H30N4O6 — CID 168763138

IUPAC(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)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)(CC(O)CO)C3)ccc2O1
InChIInChI=1S/C20H30N4O6/c1-19(30-23,18(27)28)16-5-3-11-6-12(2-4-15(11)29-16)17(21)24-13-7-20(22,8-13)9-14(26)10-25/h2,4,6,13-14,16,25-26H,3,5,7-10,22-23H2,1H3,(H2,21,24)(H,27,28)/t13?,14?,16-,19+,20?/m1/s1
InChIKeyDPVJCWHDWGVHBM-RZNHGEOZSA-N
MW422.48 g/mol
LogP-0.58
Rot. Bonds8

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

(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763138) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763138
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)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)(CC(O)CO)C3)ccc2O1
InChIInChI=1S/C20H30N4O6/c1-19(30-23,18(27)28)16-5-3-11-6-12(2-4-15(11)29-16)17(21)24-13-7-20(22,8-13)9-14(26)10-25/h2,4,6,13-14,16,25-26H,3,5,7-10,22-23H2,1H3,(H2,21,24)(H,27,28)/t13?,14?,16-,19+,20?/m1/s1
InChIKeyDPVJCWHDWGVHBM-RZNHGEOZSA-N
XLogP-0.58
TPSA186.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (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) is (2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)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-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)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)(CC(O)CO)C3)ccc2O1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is DPVJCWHDWGVHBM-RZNHGEOZSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-19(30-23,18(27)28)16-5-3-11-6-12(2-4-15(11)29-16)17(21)24-13-7-20(22,8-13)9-14(26)10-25/h2,4,6,13-14,16,25-26H,3,5,7-10,22-23H2,1H3,(H2,21,24)(H,27,28)/t13?,14?,16-,19+,20?/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 422.48 g/mol, XLogP of -0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).