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

C18H26N4O4 — CID 168763164

IUPAC(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESCC1(N)CC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)O)O3)C1
InChIInChI=1S/C18H26N4O4/c1-17(20)8-12(9-17)22-15(19)11-3-5-13-10(7-11)4-6-14(25-13)18(2,26-21)16(23)24/h3,5,7,12,14H,4,6,8-9,20-21H2,1-2H3,(H2,19,22)(H,23,24)/t12?,14-,17?,18+/m1/s1
InChIKeyTZUXJDSJAAJZAC-DFZPXDQXSA-N
MW362.43 g/mol
LogP0.70
Rot. Bonds5

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

(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (PubChem CID 168763164) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
PubChem CID168763164
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
SMILESCC1(N)CC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)O)O3)C1
InChIInChI=1S/C18H26N4O4/c1-17(20)8-12(9-17)22-15(19)11-3-5-13-10(7-11)4-6-14(25-13)18(2,26-21)16(23)24/h3,5,7,12,14H,4,6,8-9,20-21H2,1-2H3,(H2,19,22)(H,23,24)/t12?,14-,17?,18+/m1/s1
InChIKeyTZUXJDSJAAJZAC-DFZPXDQXSA-N
XLogP0.70
TPSA146.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.70
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-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid (CID 168763164) is (2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)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-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is CC1(N)CC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)O)O3)C1.
What is the InChIKey of (2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
The InChIKey is TZUXJDSJAAJZAC-DFZPXDQXSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-17(20)8-12(9-17)22-15(19)11-3-5-13-10(7-11)4-6-14(25-13)18(2,26-21)16(23)24/h3,5,7,12,14H,4,6,8-9,20-21H2,1-2H3,(H2,19,22)(H,23,24)/t12?,14-,17?,18+/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid?
(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.70, 5 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-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid is sourced from PubChem (CID 168763164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).